diff --git a/docs/CHANGELOG.md b/docs/CHANGELOG.md index 658dddd6b4..2b4d3ca21b 100644 --- a/docs/CHANGELOG.md +++ b/docs/CHANGELOG.md @@ -1,5 +1,14 @@ # Changelog +## [v0.82.1](https://github.com/materialsproject/emmet/tree/v0.82.1) (2024-04-03) + +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.82.0...v0.82.1) + +**Merged pull requests:** + +- Revive `ValueEnum.as_dict` method [\#974](https://github.com/materialsproject/emmet/pull/974) ([esoteric-ephemera](https://github.com/esoteric-ephemera)) +- Automated dependency upgrades [\#969](https://github.com/materialsproject/emmet/pull/969) ([tschaume](https://github.com/tschaume)) + ## [v0.82.0](https://github.com/materialsproject/emmet/tree/v0.82.0) (2024-04-01) [Full Changelog](https://github.com/materialsproject/emmet/compare/v0.81.1...v0.82.0) @@ -61,11 +70,7 @@ ## [v0.78.6](https://github.com/materialsproject/emmet/tree/v0.78.6) (2024-03-01) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.78.5...v0.78.6) - -## [v0.78.5](https://github.com/materialsproject/emmet/tree/v0.78.5) (2024-03-01) - -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.78.2...v0.78.5) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.78.2...v0.78.6) ## [v0.78.2](https://github.com/materialsproject/emmet/tree/v0.78.2) (2024-03-01) @@ -73,7 +78,11 @@ ## [v0.78.4](https://github.com/materialsproject/emmet/tree/v0.78.4) (2024-03-01) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.78.0...v0.78.4) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.78.5...v0.78.4) + +## [v0.78.5](https://github.com/materialsproject/emmet/tree/v0.78.5) (2024-03-01) + +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.78.0...v0.78.5) **Merged pull requests:** @@ -159,7 +168,7 @@ ## [v0.77.0](https://github.com/materialsproject/emmet/tree/v0.77.0) (2024-01-23) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.76.2...v0.77.0) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.76.1...v0.77.0) **Merged pull requests:** @@ -168,13 +177,13 @@ - Remove 'model\_' from ML doc field names [\#924](https://github.com/materialsproject/emmet/pull/924) ([tsmathis](https://github.com/tsmathis)) - Automated dependency upgrades [\#923](https://github.com/materialsproject/emmet/pull/923) ([tschaume](https://github.com/tschaume)) -## [v0.76.2](https://github.com/materialsproject/emmet/tree/v0.76.2) (2024-01-11) +## [v0.76.1](https://github.com/materialsproject/emmet/tree/v0.76.1) (2024-01-11) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.76.1...v0.76.2) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.76.2...v0.76.1) -## [v0.76.1](https://github.com/materialsproject/emmet/tree/v0.76.1) (2024-01-11) +## [v0.76.2](https://github.com/materialsproject/emmet/tree/v0.76.2) (2024-01-11) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.76.0...v0.76.1) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.76.0...v0.76.2) **Merged pull requests:** @@ -375,15 +384,15 @@ ## [v0.72.13](https://github.com/materialsproject/emmet/tree/v0.72.13) (2023-11-07) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.72.11...v0.72.13) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.72.12...v0.72.13) -## [v0.72.11](https://github.com/materialsproject/emmet/tree/v0.72.11) (2023-11-07) +## [v0.72.12](https://github.com/materialsproject/emmet/tree/v0.72.12) (2023-11-07) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.72.12...v0.72.11) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.72.11...v0.72.12) -## [v0.72.12](https://github.com/materialsproject/emmet/tree/v0.72.12) (2023-11-07) +## [v0.72.11](https://github.com/materialsproject/emmet/tree/v0.72.11) (2023-11-07) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.72.10...v0.72.12) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.72.10...v0.72.11) ## [v0.72.10](https://github.com/materialsproject/emmet/tree/v0.72.10) (2023-11-07) @@ -573,19 +582,19 @@ ## [v0.69.5](https://github.com/materialsproject/emmet/tree/v0.69.5) (2023-09-27) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.69.3...v0.69.5) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.69.4...v0.69.5) **Merged pull requests:** - Remove PyObject pydantic type from model type hints [\#838](https://github.com/materialsproject/emmet/pull/838) ([munrojm](https://github.com/munrojm)) -## [v0.69.3](https://github.com/materialsproject/emmet/tree/v0.69.3) (2023-09-27) +## [v0.69.4](https://github.com/materialsproject/emmet/tree/v0.69.4) (2023-09-27) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.69.4...v0.69.3) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.69.3...v0.69.4) -## [v0.69.4](https://github.com/materialsproject/emmet/tree/v0.69.4) (2023-09-27) +## [v0.69.3](https://github.com/materialsproject/emmet/tree/v0.69.3) (2023-09-27) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.69.2...v0.69.4) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.69.2...v0.69.3) ## [v0.69.2](https://github.com/materialsproject/emmet/tree/v0.69.2) (2023-09-27) @@ -617,7 +626,7 @@ ## [v0.68.0](https://github.com/materialsproject/emmet/tree/v0.68.0) (2023-09-12) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.67.5...v0.68.0) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.67.4...v0.68.0) **Closed issues:** @@ -630,13 +639,13 @@ - Automated dependency upgrades [\#821](https://github.com/materialsproject/emmet/pull/821) ([tschaume](https://github.com/tschaume)) - Several `TaskDoc` improvements [\#794](https://github.com/materialsproject/emmet/pull/794) ([mkhorton](https://github.com/mkhorton)) -## [v0.67.5](https://github.com/materialsproject/emmet/tree/v0.67.5) (2023-08-30) +## [v0.67.4](https://github.com/materialsproject/emmet/tree/v0.67.4) (2023-08-30) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.67.4...v0.67.5) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.67.5...v0.67.4) -## [v0.67.4](https://github.com/materialsproject/emmet/tree/v0.67.4) (2023-08-30) +## [v0.67.5](https://github.com/materialsproject/emmet/tree/v0.67.5) (2023-08-30) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.67.3...v0.67.4) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.67.3...v0.67.5) **Merged pull requests:** @@ -746,7 +755,7 @@ ## [v0.63.1](https://github.com/materialsproject/emmet/tree/v0.63.1) (2023-07-25) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.63.0...v0.63.1) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.62.0...v0.63.1) **Merged pull requests:** @@ -755,13 +764,13 @@ - CI run pytest even if `mypy` errors [\#791](https://github.com/materialsproject/emmet/pull/791) ([janosh](https://github.com/janosh)) - Fix molecules hint scheme [\#775](https://github.com/materialsproject/emmet/pull/775) ([munrojm](https://github.com/munrojm)) -## [v0.63.0](https://github.com/materialsproject/emmet/tree/v0.63.0) (2023-07-20) +## [v0.62.0](https://github.com/materialsproject/emmet/tree/v0.62.0) (2023-07-20) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.62.0...v0.63.0) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.63.0...v0.62.0) -## [v0.62.0](https://github.com/materialsproject/emmet/tree/v0.62.0) (2023-07-20) +## [v0.63.0](https://github.com/materialsproject/emmet/tree/v0.63.0) (2023-07-20) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.61.0...v0.62.0) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.61.0...v0.63.0) ## [v0.61.0](https://github.com/materialsproject/emmet/tree/v0.61.0) (2023-07-20) @@ -797,19 +806,19 @@ ## [v0.60.1](https://github.com/materialsproject/emmet/tree/v0.60.1) (2023-07-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.60.0...v0.60.1) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.59.0...v0.60.1) **Merged pull requests:** - Fix thermo material\_id treatment in alloys [\#780](https://github.com/materialsproject/emmet/pull/780) ([munrojm](https://github.com/munrojm)) -## [v0.60.0](https://github.com/materialsproject/emmet/tree/v0.60.0) (2023-07-10) +## [v0.59.0](https://github.com/materialsproject/emmet/tree/v0.59.0) (2023-07-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.59.0...v0.60.0) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.60.0...v0.59.0) -## [v0.59.0](https://github.com/materialsproject/emmet/tree/v0.59.0) (2023-07-10) +## [v0.60.0](https://github.com/materialsproject/emmet/tree/v0.60.0) (2023-07-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.58.2...v0.59.0) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.58.2...v0.60.0) **Closed issues:** @@ -956,7 +965,7 @@ ## [v0.55.0](https://github.com/materialsproject/emmet/tree/v0.55.0) (2023-05-12) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.54.6...v0.55.0) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.54.5...v0.55.0) **Closed issues:** @@ -968,13 +977,13 @@ - Optimade builder [\#722](https://github.com/materialsproject/emmet/pull/722) ([tsmathis](https://github.com/tsmathis)) - Elastic builder [\#721](https://github.com/materialsproject/emmet/pull/721) ([mjwen](https://github.com/mjwen)) -## [v0.54.6](https://github.com/materialsproject/emmet/tree/v0.54.6) (2023-05-10) +## [v0.54.5](https://github.com/materialsproject/emmet/tree/v0.54.5) (2023-05-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.54.5...v0.54.6) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.54.6...v0.54.5) -## [v0.54.5](https://github.com/materialsproject/emmet/tree/v0.54.5) (2023-05-10) +## [v0.54.6](https://github.com/materialsproject/emmet/tree/v0.54.6) (2023-05-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.54.4...v0.54.5) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.54.4...v0.54.6) **Merged pull requests:** @@ -1088,19 +1097,19 @@ ## [v0.51.10](https://github.com/materialsproject/emmet/tree/v0.51.10) (2023-04-07) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.9...v0.51.10) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.8...v0.51.10) **Merged pull requests:** - Add ddb source to sound velocity builder [\#690](https://github.com/materialsproject/emmet/pull/690) ([munrojm](https://github.com/munrojm)) -## [v0.51.9](https://github.com/materialsproject/emmet/tree/v0.51.9) (2023-04-07) +## [v0.51.8](https://github.com/materialsproject/emmet/tree/v0.51.8) (2023-04-07) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.8...v0.51.9) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.9...v0.51.8) -## [v0.51.8](https://github.com/materialsproject/emmet/tree/v0.51.8) (2023-04-07) +## [v0.51.9](https://github.com/materialsproject/emmet/tree/v0.51.9) (2023-04-07) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.7...v0.51.8) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.7...v0.51.9) **Merged pull requests:** @@ -1119,19 +1128,19 @@ ## [v0.51.6](https://github.com/materialsproject/emmet/tree/v0.51.6) (2023-03-27) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.4...v0.51.6) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.5...v0.51.6) **Merged pull requests:** - Ensure `material_id` is in robocrys return data [\#682](https://github.com/materialsproject/emmet/pull/682) ([munrojm](https://github.com/munrojm)) -## [v0.51.4](https://github.com/materialsproject/emmet/tree/v0.51.4) (2023-03-27) +## [v0.51.5](https://github.com/materialsproject/emmet/tree/v0.51.5) (2023-03-27) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.5...v0.51.4) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.4...v0.51.5) -## [v0.51.5](https://github.com/materialsproject/emmet/tree/v0.51.5) (2023-03-27) +## [v0.51.4](https://github.com/materialsproject/emmet/tree/v0.51.4) (2023-03-27) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.3...v0.51.5) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.51.3...v0.51.4) **Merged pull requests:** @@ -1356,23 +1365,23 @@ ## [v0.42.7](https://github.com/materialsproject/emmet/tree/v0.42.7) (2023-01-31) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.42.4...v0.42.7) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.42.5...v0.42.7) **Merged pull requests:** - Make thermo last updated correspond to build time [\#636](https://github.com/materialsproject/emmet/pull/636) ([munrojm](https://github.com/munrojm)) -## [v0.42.4](https://github.com/materialsproject/emmet/tree/v0.42.4) (2023-01-31) - -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.42.5...v0.42.4) - ## [v0.42.5](https://github.com/materialsproject/emmet/tree/v0.42.5) (2023-01-31) [Full Changelog](https://github.com/materialsproject/emmet/compare/v0.42.6...v0.42.5) ## [v0.42.6](https://github.com/materialsproject/emmet/tree/v0.42.6) (2023-01-31) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.42.3...v0.42.6) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.42.4...v0.42.6) + +## [v0.42.4](https://github.com/materialsproject/emmet/tree/v0.42.4) (2023-01-31) + +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.42.3...v0.42.4) **Merged pull requests:** @@ -1445,15 +1454,15 @@ ## [v0.39.10](https://github.com/materialsproject/emmet/tree/v0.39.10) (2023-01-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.11...v0.39.10) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.8...v0.39.10) -## [v0.39.11](https://github.com/materialsproject/emmet/tree/v0.39.11) (2023-01-10) +## [v0.39.8](https://github.com/materialsproject/emmet/tree/v0.39.8) (2023-01-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.8...v0.39.11) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.11...v0.39.8) -## [v0.39.8](https://github.com/materialsproject/emmet/tree/v0.39.8) (2023-01-10) +## [v0.39.11](https://github.com/materialsproject/emmet/tree/v0.39.11) (2023-01-10) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.7...v0.39.8) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.7...v0.39.11) **Merged pull requests:** @@ -1462,7 +1471,7 @@ ## [v0.39.7](https://github.com/materialsproject/emmet/tree/v0.39.7) (2023-01-09) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.6...v0.39.7) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.4...v0.39.7) **Closed issues:** @@ -1479,17 +1488,17 @@ - Automated dependency upgrades [\#609](https://github.com/materialsproject/emmet/pull/609) ([tschaume](https://github.com/tschaume)) - Automated dependency upgrades [\#608](https://github.com/materialsproject/emmet/pull/608) ([tschaume](https://github.com/tschaume)) -## [v0.39.6](https://github.com/materialsproject/emmet/tree/v0.39.6) (2022-12-14) +## [v0.39.4](https://github.com/materialsproject/emmet/tree/v0.39.4) (2022-12-14) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.5...v0.39.6) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.5...v0.39.4) ## [v0.39.5](https://github.com/materialsproject/emmet/tree/v0.39.5) (2022-12-14) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.4...v0.39.5) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.6...v0.39.5) -## [v0.39.4](https://github.com/materialsproject/emmet/tree/v0.39.4) (2022-12-14) +## [v0.39.6](https://github.com/materialsproject/emmet/tree/v0.39.6) (2022-12-14) -[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.3...v0.39.4) +[Full Changelog](https://github.com/materialsproject/emmet/compare/v0.39.3...v0.39.6) **Merged pull requests:** diff --git a/emmet-api/Dockerfile b/emmet-api/Dockerfile index bd274fdacd..bf4d3f5304 100644 --- a/emmet-api/Dockerfile +++ b/emmet-api/Dockerfile @@ -1,4 +1,4 @@ -FROM materialsproject/devops:python-3.1010.24 as base +FROM materialsproject/devops:python-3.1013.7 as base RUN apt-get update && apt-get install -y --no-install-recommends libopenblas-dev libjpeg62 && apt-get clean FROM base as builder @@ -8,14 +8,14 @@ WORKDIR /emmet-api ENV PIP_FLAGS "--user --no-cache-dir --compile" COPY requirements/deployment.txt ./requirements.txt RUN pip install $PIP_FLAGS --upgrade pip pip-tools setuptools-scm && \ - pip-sync requirements.txt --pip-args "$PIP_FLAGS" + pip-sync requirements.txt --pip-args "$PIP_FLAGS" COPY emmet emmet COPY setup.py . ARG API_VERSION RUN SETUPTOOLS_SCM_PRETEND_VERSION=${API_VERSION} pip install $PIP_FLAGS --no-deps . RUN wget -q https://raw.githubusercontent.com/vishnubob/wait-for-it/master/wait-for-it.sh && \ - chmod +x wait-for-it.sh && mv wait-for-it.sh /root/.local/bin/ + chmod +x wait-for-it.sh && mv wait-for-it.sh /root/.local/bin/ FROM base COPY --from=builder /root/.local/lib/python3.10/site-packages /root/.local/lib/python3.10/site-packages @@ -25,18 +25,18 @@ COPY --from=builder /emmet-api /emmet-api WORKDIR /emmet-api ARG VERSION ENV PATH=/root/.local/bin:$PATH \ - PYTHONUNBUFFERED=1 \ - FLASK_APP=emmet-api \ - FLASK_ENV=production \ - PORT=10001 \ - NUM_WORKERS=4 \ - RELOAD="" \ - MAX_REQUESTS=0 \ - MAX_REQUESTS_JITTER=0 \ - DD_TRACE_HOST=localhost:8126 \ - DD_SERVICE=next-gen-api \ - DD_ENV=prod \ - DD_VERSION=$VERSION + PYTHONUNBUFFERED=1 \ + FLASK_APP=emmet-api \ + FLASK_ENV=production \ + PORT=10001 \ + NUM_WORKERS=4 \ + RELOAD="" \ + MAX_REQUESTS=0 \ + MAX_REQUESTS_JITTER=0 \ + DD_TRACE_HOST=localhost:8126 \ + DD_SERVICE=next-gen-api \ + DD_ENV=prod \ + DD_VERSION=$VERSION COPY app.py . COPY material_resources.py . @@ -47,4 +47,4 @@ RUN chmod +x start.sh LABEL com.datadoghq.ad.logs='[{"source": "gunicorn", "service": "next-gen-api"}]' EXPOSE 10001 20001 -CMD wait-for-it.sh $DD_TRACE_HOST -q -s -t 60 -- ./start.sh +CMD ./start.sh diff --git a/emmet-api/requirements/deployment.txt b/emmet-api/requirements/deployment.txt index a141c6684a..3e9a50d178 100644 --- a/emmet-api/requirements/deployment.txt +++ b/emmet-api/requirements/deployment.txt @@ -24,11 +24,11 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.74 +boto3==1.34.81 # via # emmet-api (emmet/emmet-api/setup.py) # maggma -botocore==1.34.74 +botocore==1.34.81 # via # boto3 # s3transfer @@ -49,7 +49,7 @@ click==8.1.7 # flask # mongogrant # uvicorn -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cryptography==42.0.5 # via paramiko @@ -57,7 +57,7 @@ cycler==0.12.1 # via matplotlib ddsketch==3.0.1 # via ddtrace -ddtrace==2.7.5 +ddtrace==2.8.0 # via emmet-api (emmet/emmet-api/setup.py) deprecated==1.2.14 # via opentelemetry-api @@ -65,7 +65,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.81.1 +emmet-core==0.82.1 # via emmet-api (emmet/emmet-api/setup.py) envier==0.5.1 # via ddtrace @@ -73,13 +73,13 @@ exceptiongroup==1.2.0 # via # anyio # cattrs -fastapi==0.110.0 +fastapi==0.110.1 # via # emmet-api (emmet/emmet-api/setup.py) # maggma -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.50.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties @@ -101,7 +101,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via pymatgen jsonschema==4.21.1 # via maggma @@ -117,7 +117,7 @@ markupsafe==2.1.5 # via # jinja2 # werkzeug -matplotlib==3.8.3 +matplotlib==3.8.4 # via # -r python/requirements.txt # pymatgen @@ -134,7 +134,7 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -networkx==3.2.1 +networkx==3.3 # via pymatgen numpy==1.26.4 # via @@ -239,7 +239,7 @@ ruamel-yaml-clib==0.2.8 # via ruamel-yaml s3transfer==0.10.1 # via boto3 -scipy==1.12.0 +scipy==1.13.0 # via # -r python/requirements.txt # pymatgen @@ -265,7 +265,7 @@ sqlparse==0.4.4 # via ddtrace sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via pymatgen @@ -277,7 +277,7 @@ tqdm==4.66.2 # via # maggma # pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # anyio # asgiref @@ -299,7 +299,7 @@ urllib3==2.2.1 # requests uvicorn==0.29.0 # via maggma -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wrapt==1.16.0 # via deprecated diff --git a/emmet-api/requirements/ubuntu-latest_py3.10.txt b/emmet-api/requirements/ubuntu-latest_py3.10.txt index 2d8e05db18..ad01e3353e 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.10.txt @@ -12,7 +12,7 @@ anyio==4.3.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) -asgiref==3.7.2 +asgiref==3.8.1 # via asgi-logger attrs==23.2.0 # via @@ -24,11 +24,11 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via # emmet-api (setup.py) # maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -49,15 +49,15 @@ click==8.1.7 # flask # mongogrant # uvicorn -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cryptography==42.0.5 # via paramiko cycler==0.12.1 # via matplotlib -ddsketch==2.0.4 +ddsketch==3.0.1 # via ddtrace -ddtrace==2.7.2 +ddtrace==2.8.0 # via emmet-api (setup.py) deprecated==1.2.14 # via opentelemetry-api @@ -65,7 +65,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.78.7 +emmet-core==0.82.1 # via emmet-api (setup.py) envier==0.5.1 # via ddtrace @@ -73,13 +73,13 @@ exceptiongroup==1.2.0 # via # anyio # cattrs -fastapi==0.110.0 +fastapi==0.110.1 # via # emmet-api (setup.py) # maggma -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties @@ -91,7 +91,7 @@ idna==3.6 # via # anyio # requests -importlib-metadata==6.11.0 +importlib-metadata==7.0.0 # via opentelemetry-api itsdangerous==2.1.2 # via flask @@ -101,7 +101,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via pymatgen jsonschema==4.21.1 # via maggma @@ -111,19 +111,19 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.63.4 +maggma==0.64.0 # via emmet-api (setup.py) markupsafe==2.1.5 # via # jinja2 # werkzeug -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma @@ -132,7 +132,7 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -networkx==3.2.1 +networkx==3.3 # via pymatgen numpy==1.26.4 # via @@ -144,9 +144,9 @@ numpy==1.26.4 # scipy # shapely # spglib -opentelemetry-api==1.23.0 +opentelemetry-api==1.24.0 # via ddtrace -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -160,21 +160,19 @@ pandas==2.2.1 # via pymatgen paramiko==3.4.0 # via sshtunnel -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen -protobuf==4.25.3 - # via - # ddsketch - # ddtrace +protobuf==5.26.1 + # via ddtrace pybtex==0.24.0 # via # emmet-core # pymatgen -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi @@ -186,7 +184,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pymatgen==2024.3.1 # via @@ -194,7 +192,7 @@ pymatgen==2024.3.1 # pymatgen-analysis-alloys pymatgen-analysis-alloys==0.0.6 # via emmet-api (setup.py) -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # mongogrant @@ -216,7 +214,7 @@ pyyaml==6.0.1 # via pybtex pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -234,9 +232,9 @@ ruamel-yaml==0.17.40 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scipy==1.12.0 +scipy==1.13.0 # via pymatgen sentinels==1.0.0 # via mongomock @@ -260,7 +258,7 @@ sqlparse==0.4.4 # via ddtrace sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via pymatgen @@ -272,7 +270,7 @@ tqdm==4.66.2 # via # maggma # pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # anyio # asgiref @@ -288,19 +286,19 @@ tzdata==2024.1 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wrapt==1.16.0 # via deprecated xmltodict==0.13.0 # via ddtrace -zipp==3.17.0 +zipp==3.18.1 # via importlib-metadata # The following packages are considered to be unsafe in a requirements file: diff --git a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt index 670f3cb2b2..0f9a9876eb 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.10_extras.txt @@ -12,7 +12,7 @@ anyio==4.3.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) -asgiref==3.7.2 +asgiref==3.8.1 # via asgi-logger attrs==23.2.0 # via @@ -24,11 +24,11 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via # emmet-api (setup.py) # maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -57,9 +57,9 @@ click==8.1.7 # uvicorn colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov cryptography==42.0.5 # via paramiko @@ -67,9 +67,9 @@ csscompressor==0.9.5 # via mkdocs-minify-plugin cycler==0.12.1 # via matplotlib -ddsketch==2.0.4 +ddsketch==3.0.1 # via ddtrace -ddtrace==2.7.2 +ddtrace==2.8.0 # via emmet-api (setup.py) deprecated==1.2.14 # via opentelemetry-api @@ -79,7 +79,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.78.7 +emmet-core==0.82.1 # via emmet-api (setup.py) envier==0.5.1 # via ddtrace @@ -88,23 +88,23 @@ exceptiongroup==1.2.0 # anyio # cattrs # pytest -fastapi==0.110.0 +fastapi==0.110.1 # via # emmet-api (setup.py) # maggma -filelock==3.13.1 +filelock==3.13.4 # via virtualenv flake8==7.0.0 # via emmet-api (setup.py) -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python gunicorn==21.2.0 # via emmet-api (setup.py) @@ -118,7 +118,7 @@ idna==3.6 # via # anyio # requests -importlib-metadata==6.11.0 +importlib-metadata==7.0.0 # via opentelemetry-api iniconfig==2.0.0 # via pytest @@ -135,7 +135,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via pymatgen jsmin==3.0.1 # via mkdocs-minify-plugin @@ -149,9 +149,9 @@ latexcodec==3.0.0 # via pybtex livereload==2.6.3 # via emmet-api (setup.py) -maggma==0.63.4 +maggma==0.64.0 # via emmet-api (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -165,7 +165,7 @@ markupsafe==2.1.5 # mkdocs-autorefs # mkdocstrings # werkzeug -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen mccabe==0.7.0 # via flake8 @@ -194,17 +194,17 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-api (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-api (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma @@ -221,7 +221,7 @@ mypy-extensions==1.0.0 # mypy natsort==8.4.0 # via mkdocs-awesome-pages-plugin -networkx==3.2.1 +networkx==3.3 # via pymatgen nodeenv==1.8.0 # via pre-commit @@ -235,9 +235,9 @@ numpy==1.26.4 # scipy # shapely # spglib -opentelemetry-api==1.23.0 +opentelemetry-api==1.24.0 # via ddtrace -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -255,23 +255,21 @@ paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-api (setup.py) -protobuf==4.25.3 - # via - # ddsketch - # ddtrace +protobuf==5.26.1 + # via ddtrace pybtex==0.24.0 # via # emmet-core @@ -280,9 +278,9 @@ pycodestyle==2.11.1 # via # emmet-api (setup.py) # flake8 -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi @@ -294,7 +292,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pydocstyle==6.3.0 # via emmet-api (setup.py) @@ -312,7 +310,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # mongogrant @@ -324,7 +322,7 @@ pytest==8.1.1 # via # emmet-api (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-api (setup.py) python-dateutil==2.9.0.post0 # via @@ -349,7 +347,7 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -367,9 +365,9 @@ ruamel-yaml==0.17.40 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scipy==1.12.0 +scipy==1.13.0 # via pymatgen sentinels==1.0.0 # via mongomock @@ -396,7 +394,7 @@ sqlparse==0.4.4 # via ddtrace sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via pymatgen @@ -415,11 +413,11 @@ tqdm==4.66.2 # via # maggma # pymatgen -types-requests==2.31.0.20240311 +types-requests==2.31.0.20240406 # via emmet-api (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-api (setup.py) -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # anyio # asgiref @@ -436,12 +434,12 @@ tzdata==2024.1 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests # types-requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma virtualenv==20.25.1 # via pre-commit @@ -449,7 +447,7 @@ watchdog==4.0.0 # via mkdocs wcmatch==8.5.1 # via mkdocs-awesome-pages-plugin -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wincertstore==0.2 # via emmet-api (setup.py) @@ -457,7 +455,7 @@ wrapt==1.16.0 # via deprecated xmltodict==0.13.0 # via ddtrace -zipp==3.17.0 +zipp==3.18.1 # via importlib-metadata # The following packages are considered to be unsafe in a requirements file: diff --git a/emmet-api/requirements/ubuntu-latest_py3.11.txt b/emmet-api/requirements/ubuntu-latest_py3.11.txt index c05b4c24df..bd461d0683 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11.txt @@ -12,7 +12,7 @@ anyio==4.3.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) -asgiref==3.7.2 +asgiref==3.8.1 # via asgi-logger attrs==23.2.0 # via @@ -24,11 +24,11 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via # emmet-api (setup.py) # maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -49,15 +49,15 @@ click==8.1.7 # flask # mongogrant # uvicorn -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cryptography==42.0.5 # via paramiko cycler==0.12.1 # via matplotlib -ddsketch==2.0.4 +ddsketch==3.0.1 # via ddtrace -ddtrace==2.7.2 +ddtrace==2.8.0 # via emmet-api (setup.py) deprecated==1.2.14 # via opentelemetry-api @@ -65,17 +65,17 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.78.7 +emmet-core==0.82.1 # via emmet-api (setup.py) envier==0.5.1 # via ddtrace -fastapi==0.110.0 +fastapi==0.110.1 # via # emmet-api (setup.py) # maggma -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties @@ -87,7 +87,7 @@ idna==3.6 # via # anyio # requests -importlib-metadata==6.11.0 +importlib-metadata==7.0.0 # via opentelemetry-api itsdangerous==2.1.2 # via flask @@ -97,7 +97,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via pymatgen jsonschema==4.21.1 # via maggma @@ -107,19 +107,19 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.63.4 +maggma==0.64.0 # via emmet-api (setup.py) markupsafe==2.1.5 # via # jinja2 # werkzeug -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma @@ -128,7 +128,7 @@ mpmath==1.3.0 # via sympy msgpack==1.0.8 # via maggma -networkx==3.2.1 +networkx==3.3 # via pymatgen numpy==1.26.4 # via @@ -140,9 +140,9 @@ numpy==1.26.4 # scipy # shapely # spglib -opentelemetry-api==1.23.0 +opentelemetry-api==1.24.0 # via ddtrace -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -156,21 +156,19 @@ pandas==2.2.1 # via pymatgen paramiko==3.4.0 # via sshtunnel -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen -protobuf==4.25.3 - # via - # ddsketch - # ddtrace +protobuf==5.26.1 + # via ddtrace pybtex==0.24.0 # via # emmet-core # pymatgen -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi @@ -182,7 +180,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pymatgen==2024.3.1 # via @@ -190,7 +188,7 @@ pymatgen==2024.3.1 # pymatgen-analysis-alloys pymatgen-analysis-alloys==0.0.6 # via emmet-api (setup.py) -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # mongogrant @@ -212,7 +210,7 @@ pyyaml==6.0.1 # via pybtex pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -230,9 +228,9 @@ ruamel-yaml==0.17.40 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scipy==1.12.0 +scipy==1.13.0 # via pymatgen sentinels==1.0.0 # via mongomock @@ -256,7 +254,7 @@ sqlparse==0.4.4 # via ddtrace sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via pymatgen @@ -268,7 +266,7 @@ tqdm==4.66.2 # via # maggma # pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # ddtrace # emmet-core @@ -280,19 +278,19 @@ tzdata==2024.1 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wrapt==1.16.0 # via deprecated xmltodict==0.13.0 # via ddtrace -zipp==3.17.0 +zipp==3.18.1 # via importlib-metadata # The following packages are considered to be unsafe in a requirements file: diff --git a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt index 6c79f0a01a..09a6be8402 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.11_extras.txt @@ -12,7 +12,7 @@ anyio==4.3.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) -asgiref==3.7.2 +asgiref==3.8.1 # via asgi-logger attrs==23.2.0 # via @@ -24,11 +24,11 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via # emmet-api (setup.py) # maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -57,9 +57,9 @@ click==8.1.7 # uvicorn colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov cryptography==42.0.5 # via paramiko @@ -67,9 +67,9 @@ csscompressor==0.9.5 # via mkdocs-minify-plugin cycler==0.12.1 # via matplotlib -ddsketch==2.0.4 +ddsketch==3.0.1 # via ddtrace -ddtrace==2.7.2 +ddtrace==2.8.0 # via emmet-api (setup.py) deprecated==1.2.14 # via opentelemetry-api @@ -79,27 +79,27 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.78.7 +emmet-core==0.82.1 # via emmet-api (setup.py) envier==0.5.1 # via ddtrace -fastapi==0.110.0 +fastapi==0.110.1 # via # emmet-api (setup.py) # maggma -filelock==3.13.1 +filelock==3.13.4 # via virtualenv flake8==7.0.0 # via emmet-api (setup.py) -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python gunicorn==21.2.0 # via emmet-api (setup.py) @@ -113,7 +113,7 @@ idna==3.6 # via # anyio # requests -importlib-metadata==6.11.0 +importlib-metadata==7.0.0 # via opentelemetry-api iniconfig==2.0.0 # via pytest @@ -130,7 +130,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via pymatgen jsmin==3.0.1 # via mkdocs-minify-plugin @@ -144,9 +144,9 @@ latexcodec==3.0.0 # via pybtex livereload==2.6.3 # via emmet-api (setup.py) -maggma==0.63.4 +maggma==0.64.0 # via emmet-api (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -160,7 +160,7 @@ markupsafe==2.1.5 # mkdocs-autorefs # mkdocstrings # werkzeug -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen mccabe==0.7.0 # via flake8 @@ -189,17 +189,17 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-api (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-api (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma @@ -216,7 +216,7 @@ mypy-extensions==1.0.0 # mypy natsort==8.4.0 # via mkdocs-awesome-pages-plugin -networkx==3.2.1 +networkx==3.3 # via pymatgen nodeenv==1.8.0 # via pre-commit @@ -230,9 +230,9 @@ numpy==1.26.4 # scipy # shapely # spglib -opentelemetry-api==1.23.0 +opentelemetry-api==1.24.0 # via ddtrace -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -250,23 +250,21 @@ paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-api (setup.py) -protobuf==4.25.3 - # via - # ddsketch - # ddtrace +protobuf==5.26.1 + # via ddtrace pybtex==0.24.0 # via # emmet-core @@ -275,9 +273,9 @@ pycodestyle==2.11.1 # via # emmet-api (setup.py) # flake8 -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi @@ -289,7 +287,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pydocstyle==6.3.0 # via emmet-api (setup.py) @@ -307,7 +305,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # mongogrant @@ -319,7 +317,7 @@ pytest==8.1.1 # via # emmet-api (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-api (setup.py) python-dateutil==2.9.0.post0 # via @@ -344,7 +342,7 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -362,9 +360,9 @@ ruamel-yaml==0.17.40 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scipy==1.12.0 +scipy==1.13.0 # via pymatgen sentinels==1.0.0 # via mongomock @@ -391,7 +389,7 @@ sqlparse==0.4.4 # via ddtrace sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via pymatgen @@ -405,11 +403,11 @@ tqdm==4.66.2 # via # maggma # pymatgen -types-requests==2.31.0.20240311 +types-requests==2.31.0.20240406 # via emmet-api (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-api (setup.py) -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # ddtrace # emmet-core @@ -422,12 +420,12 @@ tzdata==2024.1 # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests # types-requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma virtualenv==20.25.1 # via pre-commit @@ -435,7 +433,7 @@ watchdog==4.0.0 # via mkdocs wcmatch==8.5.1 # via mkdocs-awesome-pages-plugin -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wincertstore==0.2 # via emmet-api (setup.py) @@ -443,7 +441,7 @@ wrapt==1.16.0 # via deprecated xmltodict==0.13.0 # via ddtrace -zipp==3.17.0 +zipp==3.18.1 # via importlib-metadata # The following packages are considered to be unsafe in a requirements file: diff --git a/emmet-api/requirements/ubuntu-latest_py3.9.txt b/emmet-api/requirements/ubuntu-latest_py3.9.txt index d54ab0b31a..350b85a519 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.9.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.9.txt @@ -12,7 +12,7 @@ anyio==4.3.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) -asgiref==3.7.2 +asgiref==3.8.1 # via asgi-logger attrs==23.2.0 # via @@ -24,11 +24,11 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via # emmet-api (setup.py) # maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -49,15 +49,15 @@ click==8.1.7 # flask # mongogrant # uvicorn -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cryptography==42.0.5 # via paramiko cycler==0.12.1 # via matplotlib -ddsketch==2.0.4 +ddsketch==3.0.1 # via ddtrace -ddtrace==2.7.2 +ddtrace==2.8.0 # via emmet-api (setup.py) deprecated==1.2.14 # via opentelemetry-api @@ -65,7 +65,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.78.7 +emmet-core==0.82.1 # via emmet-api (setup.py) envier==0.5.1 # via ddtrace @@ -73,13 +73,13 @@ exceptiongroup==1.2.0 # via # anyio # cattrs -fastapi==0.110.0 +fastapi==0.110.1 # via # emmet-api (setup.py) # maggma -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties @@ -91,11 +91,11 @@ idna==3.6 # via # anyio # requests -importlib-metadata==6.11.0 +importlib-metadata==7.0.0 # via # flask # opentelemetry-api -importlib-resources==6.1.3 +importlib-resources==6.4.0 # via matplotlib itsdangerous==2.1.2 # via flask @@ -105,7 +105,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via pymatgen jsonschema==4.21.1 # via maggma @@ -115,19 +115,19 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -maggma==0.63.4 +maggma==0.64.0 # via emmet-api (setup.py) markupsafe==2.1.5 # via # jinja2 # werkzeug -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma @@ -148,9 +148,9 @@ numpy==1.26.4 # scipy # shapely # spglib -opentelemetry-api==1.23.0 +opentelemetry-api==1.24.0 # via ddtrace -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -164,21 +164,19 @@ pandas==2.2.1 # via pymatgen paramiko==3.4.0 # via sshtunnel -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen -protobuf==4.25.3 - # via - # ddsketch - # ddtrace +protobuf==5.26.1 + # via ddtrace pybtex==0.24.0 # via # emmet-core # pymatgen -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi @@ -190,7 +188,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pymatgen==2024.3.1 # via @@ -198,7 +196,7 @@ pymatgen==2024.3.1 # pymatgen-analysis-alloys pymatgen-analysis-alloys==0.0.6 # via emmet-api (setup.py) -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # mongogrant @@ -220,7 +218,7 @@ pyyaml==6.0.1 # via pybtex pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -238,9 +236,9 @@ ruamel-yaml==0.17.40 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scipy==1.12.0 +scipy==1.13.0 # via pymatgen sentinels==1.0.0 # via mongomock @@ -264,7 +262,7 @@ sqlparse==0.4.4 # via ddtrace sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via pymatgen @@ -276,7 +274,7 @@ tqdm==4.66.2 # via # maggma # pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # aioitertools # anyio @@ -299,15 +297,15 @@ urllib3==1.26.18 # via # botocore # requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wrapt==1.16.0 # via deprecated xmltodict==0.13.0 # via ddtrace -zipp==3.17.0 +zipp==3.18.1 # via # importlib-metadata # importlib-resources diff --git a/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt index 288268cb3e..27069d2fe1 100644 --- a/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt +++ b/emmet-api/requirements/ubuntu-latest_py3.9_extras.txt @@ -12,7 +12,7 @@ anyio==4.3.0 # via starlette asgi-logger==0.1.0 # via emmet-api (setup.py) -asgiref==3.7.2 +asgiref==3.8.1 # via asgi-logger attrs==23.2.0 # via @@ -24,11 +24,11 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via # emmet-api (setup.py) # maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -57,9 +57,9 @@ click==8.1.7 # uvicorn colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov cryptography==42.0.5 # via paramiko @@ -67,9 +67,9 @@ csscompressor==0.9.5 # via mkdocs-minify-plugin cycler==0.12.1 # via matplotlib -ddsketch==2.0.4 +ddsketch==3.0.1 # via ddtrace -ddtrace==2.7.2 +ddtrace==2.8.0 # via emmet-api (setup.py) deprecated==1.2.14 # via opentelemetry-api @@ -79,7 +79,7 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core==0.78.7 +emmet-core==0.82.1 # via emmet-api (setup.py) envier==0.5.1 # via ddtrace @@ -88,23 +88,23 @@ exceptiongroup==1.2.0 # anyio # cattrs # pytest -fastapi==0.110.0 +fastapi==0.110.1 # via # emmet-api (setup.py) # maggma -filelock==3.13.1 +filelock==3.13.4 # via virtualenv flake8==7.0.0 # via emmet-api (setup.py) -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python gunicorn==21.2.0 # via emmet-api (setup.py) @@ -118,14 +118,14 @@ idna==3.6 # via # anyio # requests -importlib-metadata==6.11.0 +importlib-metadata==7.0.0 # via # flask # markdown # mkdocs # mkdocstrings # opentelemetry-api -importlib-resources==6.1.3 +importlib-resources==6.4.0 # via matplotlib iniconfig==2.0.0 # via pytest @@ -142,7 +142,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via pymatgen jsmin==3.0.1 # via mkdocs-minify-plugin @@ -156,9 +156,9 @@ latexcodec==3.0.0 # via pybtex livereload==2.6.3 # via emmet-api (setup.py) -maggma==0.63.4 +maggma==0.64.0 # via emmet-api (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -172,7 +172,7 @@ markupsafe==2.1.5 # mkdocs-autorefs # mkdocstrings # werkzeug -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen mccabe==0.7.0 # via flake8 @@ -201,17 +201,17 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-api (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-api (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma @@ -242,9 +242,9 @@ numpy==1.26.4 # scipy # shapely # spglib -opentelemetry-api==1.23.0 +opentelemetry-api==1.24.0 # via ddtrace -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -262,23 +262,21 @@ paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-api (setup.py) -protobuf==4.25.3 - # via - # ddsketch - # ddtrace +protobuf==5.26.1 + # via ddtrace pybtex==0.24.0 # via # emmet-core @@ -287,9 +285,9 @@ pycodestyle==2.11.1 # via # emmet-api (setup.py) # flake8 -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi @@ -301,7 +299,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pydocstyle==6.3.0 # via emmet-api (setup.py) @@ -319,7 +317,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # mongogrant @@ -331,7 +329,7 @@ pytest==8.1.1 # via # emmet-api (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-api (setup.py) python-dateutil==2.9.0.post0 # via @@ -356,7 +354,7 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -374,9 +372,9 @@ ruamel-yaml==0.17.40 # pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scipy==1.12.0 +scipy==1.13.0 # via pymatgen sentinels==1.0.0 # via mongomock @@ -403,7 +401,7 @@ sqlparse==0.4.4 # via ddtrace sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via pymatgen @@ -424,11 +422,11 @@ tqdm==4.66.2 # pymatgen types-requests==2.31.0.6 # via emmet-api (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-api (setup.py) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # aioitertools # anyio @@ -453,7 +451,7 @@ urllib3==1.26.18 # via # botocore # requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma virtualenv==20.25.1 # via pre-commit @@ -461,7 +459,7 @@ watchdog==4.0.0 # via mkdocs wcmatch==8.5.1 # via mkdocs-awesome-pages-plugin -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wincertstore==0.2 # via emmet-api (setup.py) @@ -469,7 +467,7 @@ wrapt==1.16.0 # via deprecated xmltodict==0.13.0 # via ddtrace -zipp==3.17.0 +zipp==3.18.1 # via # importlib-metadata # importlib-resources diff --git a/emmet-api/start.sh b/emmet-api/start.sh index a070a9657a..5765190a30 100644 --- a/emmet-api/start.sh +++ b/emmet-api/start.sh @@ -1,11 +1,27 @@ -#!/bin/bash -x +#!/bin/bash +set -e pmgrc=$HOME/.pmgrc.yaml -[[ ! -e $pmgrc ]] && echo "PMG_DUMMY_VAR: dummy" > $pmgrc - -exec ddtrace-run gunicorn --statsd-host $DD_AGENT_HOST:8125 \ - -b 0.0.0.0:$PORT -k uvicorn.workers.UvicornWorker -w $NUM_WORKERS \ - --access-logfile - --error-logfile - $RELOAD \ - --max-requests $MAX_REQUESTS --max-requests-jitter $MAX_REQUESTS_JITTER \ - --timeout 120 \ - app:app +[[ ! -e $pmgrc ]] && echo "PMG_DUMMY_VAR: dummy" >$pmgrc + +STATS_ARG="" + +if [[ -n "$DD_TRACE_HOST" ]]; then + wait-for-it.sh $DD_TRACE_HOST -q -s -t 10 && STATS_ARG="--statsd-host $DD_AGENT_HOST:8125" +fi + +SERVER_APP="app:app" +BIND_ARG="-b 0.0.0.0:$PORT" +WORKER_ARGS="-k uvicorn.workers.UvicornWorker -w $NUM_WORKERS" +LOG_ARGS="--access-logfile - --error-logfile - $RELOAD" +REQS_ARGS="--max-requests $MAX_REQUESTS --max-requests-jitter $MAX_REQUESTS_JITTER" +OTHER_ARGS="--timeout 120" +MAIN_ARGS="$BIND_ARG $WORKER_ARGS $LOG_ARGS $REQS_ARGS $OTHER_ARGS" + +ACCESS_LOG_FORMAT=(--access-logformat '%(h)s %(t)s %(m)s %(U)s?%(q)s %(H)s %(s)s %(b)s "%(f)s" "%(a)s" %(D)s %(p)s %({x-consumer-id}i)s %({x-callback-name}o)s %({x-consumer-groups}o)s') + +if [[ -n "$STATS_ARG" ]]; then + exec ddtrace-run gunicorn $STATS_ARG $MAIN_ARGS "${ACCESS_LOG_FORMAT[@]}" $SERVER_APP +else + exec gunicorn $MAIN_ARGS "${ACCESS_LOG_FORMAT[@]}" $SERVER_APP +fi diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10.txt b/emmet-builders/requirements/ubuntu-latest_py3.10.txt index 74f9d49785..9af6af98fe 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.10.txt @@ -30,9 +30,9 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -44,20 +44,20 @@ cffi==1.16.0 # pynacl charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core click==8.1.7 # via # flask # mongogrant # uvicorn -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cryptography==42.0.5 # via paramiko cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -65,32 +65,30 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.78.7 +emmet-core[all,ml]==0.82.1 # via emmet-builders (setup.py) exceptiongroup==1.2.0 # via anyio -fastapi==0.110.0 +fastapi==0.110.1 # via maggma -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties h11==0.14.0 # via uvicorn h5py==3.10.0 @@ -100,7 +98,7 @@ idna==3.6 # anyio # requests # yarl -inflect==7.0.0 +inflect==7.2.0 # via robocrys itsdangerous==2.1.2 # via flask @@ -112,7 +110,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -126,11 +124,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics -maggma==0.63.4 +maggma==0.64.0 # via emmet-builders (setup.py) markupsafe==2.1.5 # via @@ -140,11 +138,11 @@ matcalc==0.0.4 # via emmet-core matgl==1.0.0 # via emmet-core -matminer==0.9.0 +matminer==0.9.2 # via # emmet-builders (setup.py) # robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -153,13 +151,15 @@ mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy msgpack==1.0.8 @@ -168,7 +168,7 @@ multidict==6.0.5 # via # aiohttp # yarl -networkx==3.2.1 +networkx==3.3 # via # dgl # pymatgen @@ -222,13 +222,13 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 nvidia-nvtx-cu12==12.1.105 # via torch -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -240,17 +240,17 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen paramiko==3.4.0 # via sshtunnel -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen psutil==5.9.8 # via dgl @@ -261,13 +261,12 @@ pybtex==0.24.0 # emmet-core # pymatgen # robocrys -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi - # inflect # maggma # pydantic-settings pydantic-core==2.16.3 @@ -276,7 +275,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pymatgen==2024.3.1 # via @@ -292,7 +291,7 @@ pymatgen-analysis-alloys==0.0.6 # via emmet-core pymatgen-analysis-diffusion==2023.8.15 # via emmet-core -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # matminer @@ -320,7 +319,7 @@ pyyaml==6.0.1 # pytorch-lightning pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -344,11 +343,11 @@ ruamel-yaml==0.17.40 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -375,7 +374,7 @@ spglib==2.3.1 # seekpath sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via @@ -386,9 +385,9 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -397,7 +396,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tqdm==4.66.2 # via @@ -408,7 +407,9 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -typing-extensions==4.10.0 +typeguard==4.2.1 + # via inflect +typing-extensions==4.11.0 # via # anyio # emmet-core @@ -420,17 +421,20 @@ typing-extensions==4.10.0 # pydash # pytorch-lightning # torch + # typeguard # uvicorn +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests # torchdata -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask yarl==1.9.4 # via aiohttp diff --git a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt index 889ba2cea7..cc2cb3c361 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.10_extras.txt @@ -30,9 +30,9 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -48,7 +48,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core click==8.1.7 # via @@ -59,9 +59,9 @@ click==8.1.7 # uvicorn colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov cryptography==42.0.5 # via paramiko @@ -69,7 +69,7 @@ csscompressor==0.9.5 # via mkdocs-minify-plugin cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -79,40 +79,38 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.78.7 +emmet-core[all,ml]==0.82.1 # via emmet-builders (setup.py) exceptiongroup==1.2.0 # via # anyio # pytest -fastapi==0.110.0 +fastapi==0.110.1 # via maggma -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton # virtualenv flake8==7.0.0 # via emmet-builders (setup.py) -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python h11==0.14.0 # via uvicorn @@ -127,7 +125,7 @@ idna==3.6 # anyio # requests # yarl -inflect==7.0.0 +inflect==7.2.0 # via robocrys iniconfig==2.0.0 # via pytest @@ -145,7 +143,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -161,15 +159,15 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics livereload==2.6.3 # via emmet-builders (setup.py) -maggma==0.63.4 +maggma==0.64.0 # via emmet-builders (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -187,11 +185,11 @@ matcalc==0.0.4 # via emmet-core matgl==1.0.0 # via emmet-core -matminer==0.9.0 +matminer==0.9.2 # via # emmet-builders (setup.py) # robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -223,23 +221,25 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-builders (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-builders (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy msgpack==1.0.8 @@ -256,7 +256,7 @@ mypy-extensions==1.0.0 # mypy natsort==8.4.0 # via mkdocs-awesome-pages-plugin -networkx==3.2.1 +networkx==3.3 # via # dgl # pymatgen @@ -312,13 +312,13 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 nvidia-nvtx-cu12==12.1.105 # via torch -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -332,7 +332,7 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen @@ -340,20 +340,20 @@ paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-builders (setup.py) psutil==5.9.8 # via dgl @@ -368,13 +368,12 @@ pycodestyle==2.11.1 # via # emmet-builders (setup.py) # flake8 -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi - # inflect # maggma # pydantic-settings pydantic-core==2.16.3 @@ -383,7 +382,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pydocstyle==6.3.0 # via emmet-builders (setup.py) @@ -409,7 +408,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # matminer @@ -422,7 +421,7 @@ pytest==8.1.1 # via # emmet-builders (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-builders (setup.py) python-dateutil==2.9.0.post0 # via @@ -451,7 +450,7 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -475,11 +474,11 @@ ruamel-yaml==0.17.40 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -509,7 +508,7 @@ spglib==2.3.1 # seekpath sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via @@ -520,14 +519,14 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn tomli==2.0.1 # via # coverage # mypy # pytest -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -536,7 +535,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tornado==6.4 # via livereload @@ -549,11 +548,13 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -types-requests==2.31.0.20240311 +typeguard==4.2.1 + # via inflect +types-requests==2.31.0.20240406 # via emmet-builders (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-builders (setup.py) -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # anyio # emmet-core @@ -566,16 +567,19 @@ typing-extensions==4.10.0 # pydash # pytorch-lightning # torch + # typeguard # uvicorn +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests # torchdata # types-requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma virtualenv==20.25.1 # via pre-commit @@ -583,7 +587,7 @@ watchdog==4.0.0 # via mkdocs wcmatch==8.5.1 # via mkdocs-awesome-pages-plugin -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wincertstore==0.2 # via emmet-builders (setup.py) diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11.txt b/emmet-builders/requirements/ubuntu-latest_py3.11.txt index c96b4a4da8..dc1e072f4c 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11.txt @@ -28,9 +28,9 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -42,20 +42,20 @@ cffi==1.16.0 # pynacl charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core click==8.1.7 # via # flask # mongogrant # uvicorn -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cryptography==42.0.5 # via paramiko cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -63,30 +63,28 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.78.7 +emmet-core[all,ml]==0.82.1 # via emmet-builders (setup.py) -fastapi==0.110.0 +fastapi==0.110.1 # via maggma -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties h11==0.14.0 # via uvicorn h5py==3.10.0 @@ -96,7 +94,7 @@ idna==3.6 # anyio # requests # yarl -inflect==7.0.0 +inflect==7.2.0 # via robocrys itsdangerous==2.1.2 # via flask @@ -108,7 +106,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -122,11 +120,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics -maggma==0.63.4 +maggma==0.64.0 # via emmet-builders (setup.py) markupsafe==2.1.5 # via @@ -136,11 +134,11 @@ matcalc==0.0.4 # via emmet-core matgl==1.0.0 # via emmet-core -matminer==0.9.0 +matminer==0.9.2 # via # emmet-builders (setup.py) # robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -149,13 +147,15 @@ mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy msgpack==1.0.8 @@ -164,7 +164,7 @@ multidict==6.0.5 # via # aiohttp # yarl -networkx==3.2.1 +networkx==3.3 # via # dgl # pymatgen @@ -218,13 +218,13 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 nvidia-nvtx-cu12==12.1.105 # via torch -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -236,17 +236,17 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen paramiko==3.4.0 # via sshtunnel -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen psutil==5.9.8 # via dgl @@ -257,13 +257,12 @@ pybtex==0.24.0 # emmet-core # pymatgen # robocrys -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi - # inflect # maggma # pydantic-settings pydantic-core==2.16.3 @@ -272,7 +271,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pymatgen==2024.3.1 # via @@ -288,7 +287,7 @@ pymatgen-analysis-alloys==0.0.6 # via emmet-core pymatgen-analysis-diffusion==2023.8.15 # via emmet-core -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # matminer @@ -316,7 +315,7 @@ pyyaml==6.0.1 # pytorch-lightning pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -340,11 +339,11 @@ ruamel-yaml==0.17.40 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -371,7 +370,7 @@ spglib==2.3.1 # seekpath sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via @@ -382,9 +381,9 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -393,7 +392,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tqdm==4.66.2 # via @@ -404,7 +403,9 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -typing-extensions==4.10.0 +typeguard==4.2.1 + # via inflect +typing-extensions==4.11.0 # via # emmet-core # fastapi @@ -415,16 +416,19 @@ typing-extensions==4.10.0 # pydash # pytorch-lightning # torch + # typeguard +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests # torchdata -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask yarl==1.9.4 # via aiohttp diff --git a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt index 2e11bc1e39..57b6a23a88 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.11_extras.txt @@ -28,9 +28,9 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -46,7 +46,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core click==8.1.7 # via @@ -57,9 +57,9 @@ click==8.1.7 # uvicorn colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov cryptography==42.0.5 # via paramiko @@ -67,7 +67,7 @@ csscompressor==0.9.5 # via mkdocs-minify-plugin cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -77,36 +77,34 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.78.7 +emmet-core[all,ml]==0.82.1 # via emmet-builders (setup.py) -fastapi==0.110.0 +fastapi==0.110.1 # via maggma -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton # virtualenv flake8==7.0.0 # via emmet-builders (setup.py) -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python h11==0.14.0 # via uvicorn @@ -121,7 +119,7 @@ idna==3.6 # anyio # requests # yarl -inflect==7.0.0 +inflect==7.2.0 # via robocrys iniconfig==2.0.0 # via pytest @@ -139,7 +137,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -155,15 +153,15 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics livereload==2.6.3 # via emmet-builders (setup.py) -maggma==0.63.4 +maggma==0.64.0 # via emmet-builders (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -181,11 +179,11 @@ matcalc==0.0.4 # via emmet-core matgl==1.0.0 # via emmet-core -matminer==0.9.0 +matminer==0.9.2 # via # emmet-builders (setup.py) # robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -217,23 +215,25 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-builders (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-builders (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy msgpack==1.0.8 @@ -250,7 +250,7 @@ mypy-extensions==1.0.0 # mypy natsort==8.4.0 # via mkdocs-awesome-pages-plugin -networkx==3.2.1 +networkx==3.3 # via # dgl # pymatgen @@ -306,13 +306,13 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 nvidia-nvtx-cu12==12.1.105 # via torch -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -326,7 +326,7 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen @@ -334,20 +334,20 @@ paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-builders (setup.py) psutil==5.9.8 # via dgl @@ -362,13 +362,12 @@ pycodestyle==2.11.1 # via # emmet-builders (setup.py) # flake8 -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi - # inflect # maggma # pydantic-settings pydantic-core==2.16.3 @@ -377,7 +376,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pydocstyle==6.3.0 # via emmet-builders (setup.py) @@ -403,7 +402,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # matminer @@ -416,7 +415,7 @@ pytest==8.1.1 # via # emmet-builders (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-builders (setup.py) python-dateutil==2.9.0.post0 # via @@ -445,7 +444,7 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -469,11 +468,11 @@ ruamel-yaml==0.17.40 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -503,7 +502,7 @@ spglib==2.3.1 # seekpath sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via @@ -514,9 +513,9 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -525,7 +524,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tornado==6.4 # via livereload @@ -538,11 +537,13 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -types-requests==2.31.0.20240311 +typeguard==4.2.1 + # via inflect +types-requests==2.31.0.20240406 # via emmet-builders (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-builders (setup.py) -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core # fastapi @@ -554,15 +555,18 @@ typing-extensions==4.10.0 # pydash # pytorch-lightning # torch + # typeguard +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen -urllib3==2.0.7 +urllib3==2.2.1 # via # botocore # requests # torchdata # types-requests -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma virtualenv==20.25.1 # via pre-commit @@ -570,7 +574,7 @@ watchdog==4.0.0 # via mkdocs wcmatch==8.5.1 # via mkdocs-awesome-pages-plugin -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wincertstore==0.2 # via emmet-builders (setup.py) diff --git a/emmet-builders/requirements/ubuntu-latest_py3.9.txt b/emmet-builders/requirements/ubuntu-latest_py3.9.txt index 2be2e4595a..904fb15105 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.9.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.9.txt @@ -30,9 +30,9 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -44,20 +44,20 @@ cffi==1.16.0 # pynacl charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core click==8.1.7 # via # flask # mongogrant # uvicorn -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cryptography==42.0.5 # via paramiko cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -65,32 +65,30 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.78.7 +emmet-core[all,ml]==0.82.1 # via emmet-builders (setup.py) exceptiongroup==1.2.0 # via anyio -fastapi==0.110.0 +fastapi==0.110.1 # via maggma -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties h11==0.14.0 # via uvicorn h5py==3.10.0 @@ -100,11 +98,13 @@ idna==3.6 # anyio # requests # yarl -importlib-metadata==7.0.2 - # via flask -importlib-resources==6.1.3 +importlib-metadata==7.1.0 + # via + # flask + # typeguard +importlib-resources==6.4.0 # via matplotlib -inflect==7.0.0 +inflect==7.2.0 # via robocrys itsdangerous==2.1.2 # via flask @@ -116,7 +116,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -130,11 +130,11 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics -maggma==0.63.4 +maggma==0.64.0 # via emmet-builders (setup.py) markupsafe==2.1.5 # via @@ -144,11 +144,11 @@ matcalc==0.0.4 # via emmet-core matgl==1.0.0 # via emmet-core -matminer==0.9.0 +matminer==0.9.2 # via # emmet-builders (setup.py) # robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -157,13 +157,15 @@ mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy msgpack==1.0.8 @@ -226,13 +228,13 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 nvidia-nvtx-cu12==12.1.105 # via torch -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -244,17 +246,17 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen paramiko==3.4.0 # via sshtunnel -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen psutil==5.9.8 # via dgl @@ -265,13 +267,12 @@ pybtex==0.24.0 # emmet-core # pymatgen # robocrys -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi - # inflect # maggma # pydantic-settings pydantic-core==2.16.3 @@ -280,7 +281,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pymatgen==2024.3.1 # via @@ -296,7 +297,7 @@ pymatgen-analysis-alloys==0.0.6 # via emmet-core pymatgen-analysis-diffusion==2023.8.15 # via emmet-core -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # matminer @@ -324,7 +325,7 @@ pyyaml==6.0.1 # pytorch-lightning pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -348,11 +349,11 @@ ruamel-yaml==0.17.40 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -379,7 +380,7 @@ spglib==2.3.1 # seekpath sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via @@ -390,9 +391,9 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -401,7 +402,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tqdm==4.66.2 # via @@ -412,7 +413,9 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -typing-extensions==4.10.0 +typeguard==4.2.1 + # via inflect +typing-extensions==4.11.0 # via # aioitertools # anyio @@ -426,7 +429,10 @@ typing-extensions==4.10.0 # pytorch-lightning # starlette # torch + # typeguard # uvicorn +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen urllib3==1.26.18 @@ -434,13 +440,13 @@ urllib3==1.26.18 # botocore # requests # torchdata -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask yarl==1.9.4 # via aiohttp -zipp==3.17.0 +zipp==3.18.1 # via # importlib-metadata # importlib-resources diff --git a/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt index dca6025cd8..6dbc46681d 100644 --- a/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt +++ b/emmet-builders/requirements/ubuntu-latest_py3.9_extras.txt @@ -30,9 +30,9 @@ bcrypt==4.1.2 # via paramiko blinker==1.7.0 # via flask -boto3==1.34.59 +boto3==1.34.81 # via maggma -botocore==1.34.59 +botocore==1.34.81 # via # boto3 # s3transfer @@ -48,7 +48,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core click==8.1.7 # via @@ -59,9 +59,9 @@ click==8.1.7 # uvicorn colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov cryptography==42.0.5 # via paramiko @@ -69,7 +69,7 @@ csscompressor==0.9.5 # via mkdocs-minify-plugin cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -79,40 +79,38 @@ dnspython==2.6.1 # via # maggma # pymongo -emmet-core[all,ml]==0.78.7 +emmet-core[all,ml]==0.82.1 # via emmet-builders (setup.py) exceptiongroup==1.2.0 # via # anyio # pytest -fastapi==0.110.0 +fastapi==0.110.1 # via maggma -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton # virtualenv flake8==7.0.0 # via emmet-builders (setup.py) -flask==3.0.2 +flask==3.0.3 # via mongogrant -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python h11==0.14.0 # via uvicorn @@ -127,15 +125,16 @@ idna==3.6 # anyio # requests # yarl -importlib-metadata==7.0.2 +importlib-metadata==7.1.0 # via # flask # markdown # mkdocs # mkdocstrings -importlib-resources==6.1.3 + # typeguard +importlib-resources==6.4.0 # via matplotlib -inflect==7.0.0 +inflect==7.2.0 # via robocrys iniconfig==2.0.0 # via pytest @@ -153,7 +152,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -169,15 +168,15 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics livereload==2.6.3 # via emmet-builders (setup.py) -maggma==0.63.4 +maggma==0.64.0 # via emmet-builders (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -195,11 +194,11 @@ matcalc==0.0.4 # via emmet-core matgl==1.0.0 # via emmet-core -matminer==0.9.0 +matminer==0.9.2 # via # emmet-builders (setup.py) # robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -231,23 +230,25 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-builders (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-builders (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings mongogrant==0.3.3 # via maggma mongomock==4.1.2 # via maggma -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core # maggma # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy msgpack==1.0.8 @@ -320,13 +321,13 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 nvidia-nvtx-cu12==12.1.105 # via torch -orjson==3.9.15 +orjson==3.10.0 # via maggma packaging==24.0 # via @@ -340,7 +341,7 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen @@ -348,20 +349,20 @@ paramiko==3.4.0 # via sshtunnel pathspec==0.12.1 # via mkdocs -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-builders (setup.py) psutil==5.9.8 # via dgl @@ -376,13 +377,12 @@ pycodestyle==2.11.1 # via # emmet-builders (setup.py) # flake8 -pycparser==2.21 +pycparser==2.22 # via cffi -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core # fastapi - # inflect # maggma # pydantic-settings pydantic-core==2.16.3 @@ -391,7 +391,7 @@ pydantic-settings==2.2.1 # via # emmet-core # maggma -pydash==7.0.7 +pydash==8.0.0 # via maggma pydocstyle==6.3.0 # via emmet-builders (setup.py) @@ -417,7 +417,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via # maggma # matminer @@ -430,7 +430,7 @@ pytest==8.1.1 # via # emmet-builders (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-builders (setup.py) python-dateutil==2.9.0.post0 # via @@ -459,7 +459,7 @@ pyyaml-env-tag==0.1 # via mkdocs pyzmq==25.1.2 # via maggma -referencing==0.33.0 +referencing==0.34.0 # via # jsonschema # jsonschema-specifications @@ -483,11 +483,11 @@ ruamel-yaml==0.17.40 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -s3transfer==0.10.0 +s3transfer==0.10.1 # via boto3 -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -517,7 +517,7 @@ spglib==2.3.1 # seekpath sshtunnel==0.4.0 # via maggma -starlette==0.36.3 +starlette==0.37.2 # via fastapi sympy==1.12 # via @@ -528,14 +528,14 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn tomli==2.0.1 # via # coverage # mypy # pytest -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -544,7 +544,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tornado==6.4 # via livereload @@ -557,13 +557,15 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch +typeguard==4.2.1 + # via inflect types-requests==2.31.0.6 # via emmet-builders (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-builders (setup.py) types-urllib3==1.26.25.14 # via types-requests -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # aioitertools # anyio @@ -579,7 +581,10 @@ typing-extensions==4.10.0 # pytorch-lightning # starlette # torch + # typeguard # uvicorn +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen urllib3==1.26.18 @@ -587,7 +592,7 @@ urllib3==1.26.18 # botocore # requests # torchdata -uvicorn==0.28.0 +uvicorn==0.29.0 # via maggma virtualenv==20.25.1 # via pre-commit @@ -595,13 +600,13 @@ watchdog==4.0.0 # via mkdocs wcmatch==8.5.1 # via mkdocs-awesome-pages-plugin -werkzeug==3.0.1 +werkzeug==3.0.2 # via flask wincertstore==0.2 # via emmet-builders (setup.py) yarl==1.9.4 # via aiohttp -zipp==3.17.0 +zipp==3.18.1 # via # importlib-metadata # importlib-resources diff --git a/emmet-cli/requirements.txt b/emmet-cli/requirements.txt index ddef8891bc..c0b0fd9e2d 100644 --- a/emmet-cli/requirements.txt +++ b/emmet-cli/requirements.txt @@ -1,7 +1,7 @@ log4mongo==1.7.0 PrettyTable==0.7.2 click==7.1.1 -urllib3==1.26.5 +urllib3==1.26.18 oauth2client==4.1.3 google-api-python-client==1.8.0 bravado==10.6.0 diff --git a/emmet-core/emmet/core/utils.py b/emmet-core/emmet/core/utils.py index dedcb882e0..f48ab5b5c0 100644 --- a/emmet-core/emmet/core/utils.py +++ b/emmet-core/emmet/core/utils.py @@ -286,7 +286,13 @@ def jsanitize(obj, strict=False, allow_bson=False): class ValueEnum(Enum): """ - Enum that serializes to string as the value + Enum that serializes to string as the value. + + While this method has an `as_dict` method, this + returns a `str`. This is to ensure deserialization + to a `str` when functions like `monty.json.jsanitize` + are called on a ValueEnum with `strict = True` and + `enum_values = False` (occurs often in jobflow). """ def __str__(self): @@ -304,6 +310,10 @@ def __hash__(self): """Get a hash of the enum.""" return hash(str(self)) + def as_dict(self) -> str: + """Deserialize in a kludgey way.""" + return self.__str__() + class DocEnum(ValueEnum): """ diff --git a/emmet-core/requirements/deployment.txt b/emmet-core/requirements/deployment.txt index 7915439913..b7d32c6317 100644 --- a/emmet-core/requirements/deployment.txt +++ b/emmet-core/requirements/deployment.txt @@ -10,23 +10,23 @@ certifi==2024.2.2 # via requests charset-normalizer==3.3.2 # via requests -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cycler==0.12.1 # via matplotlib -fonttools==4.50.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties idna==3.6 # via requests -joblib==1.3.2 +joblib==1.4.0 # via pymatgen kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -matplotlib==3.8.3 +matplotlib==3.8.4 # via # -r python/requirements.txt # pymatgen @@ -36,7 +36,7 @@ monty==2024.3.31 # pymatgen mpmath==1.3.0 # via sympy -networkx==3.2.1 +networkx==3.3 # via pymatgen numpy==1.26.4 # via @@ -93,7 +93,7 @@ ruamel-yaml==0.18.6 # via pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.12.0 +scipy==1.13.0 # via # -r python/requirements.txt # pymatgen @@ -111,7 +111,7 @@ tenacity==8.2.3 # via plotly tqdm==4.66.2 # via pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core (emmet/emmet-core/setup.py) # pydantic diff --git a/emmet-core/requirements/ubuntu-latest_py3.10.txt b/emmet-core/requirements/ubuntu-latest_py3.10.txt index 65ed740ae8..c360a5ceca 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.10.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.10.txt @@ -10,31 +10,31 @@ certifi==2024.2.2 # via requests charset-normalizer==3.3.2 # via requests -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cycler==0.12.1 # via matplotlib -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties idna==3.6 # via requests -joblib==1.3.2 +joblib==1.4.0 # via pymatgen kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core (setup.py) # pymatgen mpmath==1.3.0 # via sympy -networkx==3.2.1 +networkx==3.3 # via pymatgen numpy==1.26.4 # via @@ -52,15 +52,15 @@ palettable==3.3.3 # via pymatgen pandas==2.2.1 # via pymatgen -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pybtex==0.24.0 # via # emmet-core (setup.py) # pymatgen -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core (setup.py) # pydantic-settings @@ -88,7 +88,7 @@ ruamel-yaml==0.18.6 # via pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.12.0 +scipy==1.13.0 # via pymatgen six==1.16.0 # via @@ -104,7 +104,7 @@ tenacity==8.2.3 # via plotly tqdm==4.66.2 # via pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core (setup.py) # pydantic diff --git a/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt index aa9b3b170a..a0dd1b2e8b 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.10_extras.txt @@ -27,7 +27,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core (setup.py) click==8.1.7 # via @@ -35,17 +35,17 @@ click==8.1.7 # mkdocstrings colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov csscompressor==0.9.5 # via mkdocs-minify-plugin -custodian==2024.2.15 +custodian==2024.3.12 # via emmet-core (setup.py) cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -55,30 +55,28 @@ dnspython==2.6.1 # via pymongo exceptiongroup==1.2.0 # via pytest -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton # virtualenv flake8==7.0.0 # via emmet-core (setup.py) -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python h5py==3.10.0 # via phonopy @@ -90,7 +88,7 @@ idna==3.6 # via # requests # yarl -inflect==7.0.0 +inflect==7.2.0 # via robocrys iniconfig==2.0.0 # via pytest @@ -101,7 +99,7 @@ jinja2==3.1.3 # mkdocs-material # mkdocstrings # torch -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -113,13 +111,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics livereload==2.6.3 # via emmet-core (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -136,9 +134,9 @@ matcalc==0.0.4 # via emmet-core (setup.py) matgl==1.0.0 # via emmet-core (setup.py) -matminer==0.9.0 +matminer==0.9.2 # via robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -170,19 +168,21 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-core (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-core (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings -monty==2024.2.26 +monty==2024.3.31 # via # custodian # emmet-core (setup.py) # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy multidict==6.0.5 @@ -197,7 +197,7 @@ mypy-extensions==1.0.0 # mypy natsort==8.4.0 # via mkdocs-awesome-pages-plugin -networkx==3.2.1 +networkx==3.3 # via # dgl # pymatgen @@ -252,7 +252,7 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 @@ -269,26 +269,26 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen pathspec==0.12.1 # via mkdocs -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-core (setup.py) psutil==5.9.8 # via @@ -305,10 +305,9 @@ pycodestyle==2.11.1 # via # emmet-core (setup.py) # flake8 -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core (setup.py) - # inflect # pydantic-settings pydantic-core==2.16.3 # via pydantic @@ -338,7 +337,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via matminer pyparsing==3.1.2 # via matplotlib @@ -346,7 +345,7 @@ pytest==8.1.1 # via # emmet-core (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-core (setup.py) python-dateutil==2.9.0.post0 # via @@ -386,9 +385,9 @@ ruamel-yaml==0.18.6 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -421,14 +420,14 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn tomli==2.0.1 # via # coverage # mypy # pytest -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -437,7 +436,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tornado==6.4 # via livereload @@ -449,11 +448,13 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -types-requests==2.31.0.20240311 +typeguard==4.2.1 + # via inflect +types-requests==2.31.0.20240406 # via emmet-core (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-core (setup.py) -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core (setup.py) # inflect @@ -463,6 +464,9 @@ typing-extensions==4.10.0 # pydantic-core # pytorch-lightning # torch + # typeguard +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen urllib3==2.2.1 diff --git a/emmet-core/requirements/ubuntu-latest_py3.11.txt b/emmet-core/requirements/ubuntu-latest_py3.11.txt index d96cb5b45a..c60ae18786 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11.txt @@ -10,31 +10,31 @@ certifi==2024.2.2 # via requests charset-normalizer==3.3.2 # via requests -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cycler==0.12.1 # via matplotlib -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties idna==3.6 # via requests -joblib==1.3.2 +joblib==1.4.0 # via pymatgen kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core (setup.py) # pymatgen mpmath==1.3.0 # via sympy -networkx==3.2.1 +networkx==3.3 # via pymatgen numpy==1.26.4 # via @@ -52,15 +52,15 @@ palettable==3.3.3 # via pymatgen pandas==2.2.1 # via pymatgen -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pybtex==0.24.0 # via # emmet-core (setup.py) # pymatgen -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core (setup.py) # pydantic-settings @@ -88,7 +88,7 @@ ruamel-yaml==0.18.6 # via pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.12.0 +scipy==1.13.0 # via pymatgen six==1.16.0 # via @@ -104,7 +104,7 @@ tenacity==8.2.3 # via plotly tqdm==4.66.2 # via pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core (setup.py) # pydantic diff --git a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt index 6996bf7d19..1f15a30ddf 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.11_extras.txt @@ -25,7 +25,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core (setup.py) click==8.1.7 # via @@ -33,17 +33,17 @@ click==8.1.7 # mkdocstrings colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov csscompressor==0.9.5 # via mkdocs-minify-plugin -custodian==2024.2.15 +custodian==2024.3.12 # via emmet-core (setup.py) cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -51,30 +51,28 @@ distlib==0.3.8 # via virtualenv dnspython==2.6.1 # via pymongo -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton # virtualenv flake8==7.0.0 # via emmet-core (setup.py) -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python h5py==3.10.0 # via phonopy @@ -86,7 +84,7 @@ idna==3.6 # via # requests # yarl -inflect==7.0.0 +inflect==7.2.0 # via robocrys iniconfig==2.0.0 # via pytest @@ -97,7 +95,7 @@ jinja2==3.1.3 # mkdocs-material # mkdocstrings # torch -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -109,13 +107,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics livereload==2.6.3 # via emmet-core (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -132,9 +130,9 @@ matcalc==0.0.4 # via emmet-core (setup.py) matgl==1.0.0 # via emmet-core (setup.py) -matminer==0.9.0 +matminer==0.9.2 # via robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -166,19 +164,21 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-core (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-core (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings -monty==2024.2.26 +monty==2024.3.31 # via # custodian # emmet-core (setup.py) # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy multidict==6.0.5 @@ -193,7 +193,7 @@ mypy-extensions==1.0.0 # mypy natsort==8.4.0 # via mkdocs-awesome-pages-plugin -networkx==3.2.1 +networkx==3.3 # via # dgl # pymatgen @@ -248,7 +248,7 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 @@ -265,26 +265,26 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen pathspec==0.12.1 # via mkdocs -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-core (setup.py) psutil==5.9.8 # via @@ -301,10 +301,9 @@ pycodestyle==2.11.1 # via # emmet-core (setup.py) # flake8 -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core (setup.py) - # inflect # pydantic-settings pydantic-core==2.16.3 # via pydantic @@ -334,7 +333,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via matminer pyparsing==3.1.2 # via matplotlib @@ -342,7 +341,7 @@ pytest==8.1.1 # via # emmet-core (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-core (setup.py) python-dateutil==2.9.0.post0 # via @@ -382,9 +381,9 @@ ruamel-yaml==0.18.6 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -417,9 +416,9 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -428,7 +427,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tornado==6.4 # via livereload @@ -440,11 +439,13 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -types-requests==2.31.0.20240311 +typeguard==4.2.1 + # via inflect +types-requests==2.31.0.20240406 # via emmet-core (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-core (setup.py) -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core (setup.py) # inflect @@ -454,6 +455,9 @@ typing-extensions==4.10.0 # pydantic-core # pytorch-lightning # torch + # typeguard +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen urllib3==2.2.1 diff --git a/emmet-core/requirements/ubuntu-latest_py3.9.txt b/emmet-core/requirements/ubuntu-latest_py3.9.txt index 1ee6d8c052..d36b97bf14 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.9.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.9.txt @@ -10,27 +10,27 @@ certifi==2024.2.2 # via requests charset-normalizer==3.3.2 # via requests -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib cycler==0.12.1 # via matplotlib -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib future==1.0.0 # via uncertainties idna==3.6 # via requests -importlib-resources==6.1.3 +importlib-resources==6.4.0 # via matplotlib -joblib==1.3.2 +joblib==1.4.0 # via pymatgen kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -matplotlib==3.8.3 +matplotlib==3.8.4 # via pymatgen -monty==2024.2.26 +monty==2024.3.31 # via # emmet-core (setup.py) # pymatgen @@ -54,15 +54,15 @@ palettable==3.3.3 # via pymatgen pandas==2.2.1 # via pymatgen -pillow==10.2.0 +pillow==10.3.0 # via matplotlib -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pybtex==0.24.0 # via # emmet-core (setup.py) # pymatgen -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core (setup.py) # pydantic-settings @@ -90,7 +90,7 @@ ruamel-yaml==0.18.6 # via pymatgen ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scipy==1.12.0 +scipy==1.13.0 # via pymatgen six==1.16.0 # via @@ -106,7 +106,7 @@ tenacity==8.2.3 # via plotly tqdm==4.66.2 # via pymatgen -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core (setup.py) # pydantic @@ -117,5 +117,5 @@ uncertainties==3.1.7 # via pymatgen urllib3==2.2.1 # via requests -zipp==3.17.0 +zipp==3.18.1 # via importlib-resources diff --git a/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt b/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt index 0b6db8e375..2c7ae4e077 100644 --- a/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt +++ b/emmet-core/requirements/ubuntu-latest_py3.9_extras.txt @@ -27,7 +27,7 @@ cfgv==3.4.0 # via pre-commit charset-normalizer==3.3.2 # via requests -chgnet==0.3.4 +chgnet==0.3.5 # via emmet-core (setup.py) click==8.1.7 # via @@ -35,17 +35,17 @@ click==8.1.7 # mkdocstrings colorama==0.4.6 # via griffe -contourpy==1.2.0 +contourpy==1.2.1 # via matplotlib -coverage[toml]==7.4.3 +coverage[toml]==7.4.4 # via pytest-cov csscompressor==0.9.5 # via mkdocs-minify-plugin -custodian==2024.2.15 +custodian==2024.3.12 # via emmet-core (setup.py) cycler==0.12.1 # via matplotlib -cython==3.0.9 +cython==3.0.10 # via chgnet dgl==2.1.0 # via matgl @@ -55,30 +55,28 @@ dnspython==2.6.1 # via pymongo exceptiongroup==1.2.0 # via pytest -filelock==3.13.1 +filelock==3.13.4 # via # torch # triton # virtualenv flake8==7.0.0 # via emmet-core (setup.py) -fonttools==4.49.0 +fonttools==4.51.0 # via matplotlib frozenlist==1.4.1 # via # aiohttp # aiosignal -fsspec[http]==2024.2.0 +fsspec[http]==2024.3.1 # via # pytorch-lightning # torch future==1.0.0 - # via - # matminer - # uncertainties + # via uncertainties ghp-import==2.1.0 # via mkdocs -griffe==0.41.3 +griffe==0.42.1 # via mkdocstrings-python h5py==3.10.0 # via phonopy @@ -90,14 +88,15 @@ idna==3.6 # via # requests # yarl -importlib-metadata==7.0.2 +importlib-metadata==7.1.0 # via # markdown # mkdocs # mkdocstrings -importlib-resources==6.1.3 + # typeguard +importlib-resources==6.4.0 # via matplotlib -inflect==7.0.0 +inflect==7.2.0 # via robocrys iniconfig==2.0.0 # via pytest @@ -108,7 +107,7 @@ jinja2==3.1.3 # mkdocs-material # mkdocstrings # torch -joblib==1.3.2 +joblib==1.4.0 # via # matcalc # pymatgen @@ -120,13 +119,13 @@ kiwisolver==1.4.5 # via matplotlib latexcodec==3.0.0 # via pybtex -lightning-utilities==0.10.1 +lightning-utilities==0.11.2 # via # pytorch-lightning # torchmetrics livereload==2.6.3 # via emmet-core (setup.py) -markdown==3.5.2 +markdown==3.6 # via # mkdocs # mkdocs-autorefs @@ -143,9 +142,9 @@ matcalc==0.0.4 # via emmet-core (setup.py) matgl==1.0.0 # via emmet-core (setup.py) -matminer==0.9.0 +matminer==0.9.2 # via robocrys -matplotlib==3.8.3 +matplotlib==3.8.4 # via # ase # phonopy @@ -177,19 +176,21 @@ mkdocs-material-extensions==1.3.1 # mkdocs-material mkdocs-minify-plugin==0.8.0 # via emmet-core (setup.py) -mkdocstrings[python]==0.24.1 +mkdocstrings[python]==0.24.3 # via # emmet-core (setup.py) # mkdocstrings-python -mkdocstrings-python==1.8.0 +mkdocstrings-python==1.9.2 # via mkdocstrings -monty==2024.2.26 +monty==2024.3.31 # via # custodian # emmet-core (setup.py) # matminer # pymatgen # robocrys +more-itertools==10.2.0 + # via inflect mpmath==1.3.0 # via sympy multidict==6.0.5 @@ -259,7 +260,7 @@ nvidia-ml-py3==7.352.0 # via chgnet nvidia-nccl-cu12==2.19.3 # via torch -nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvjitlink-cu12==12.4.127 # via # nvidia-cusolver-cu12 # nvidia-cusparse-cu12 @@ -276,26 +277,26 @@ packaging==24.0 # torchmetrics palettable==3.3.3 # via pymatgen -pandas==1.5.3 +pandas==2.2.1 # via # matminer # pymatgen pathspec==0.12.1 # via mkdocs -phonopy==2.21.2 +phonopy==2.22.1 # via matcalc -pillow==10.2.0 +pillow==10.3.0 # via matplotlib platformdirs==4.2.0 # via # mkdocs # mkdocstrings # virtualenv -plotly==5.19.0 +plotly==5.20.0 # via pymatgen pluggy==1.4.0 # via pytest -pre-commit==3.6.2 +pre-commit==3.7.0 # via emmet-core (setup.py) psutil==5.9.8 # via @@ -312,10 +313,9 @@ pycodestyle==2.11.1 # via # emmet-core (setup.py) # flake8 -pydantic==2.6.3 +pydantic==2.6.4 # via # emmet-core (setup.py) - # inflect # pydantic-settings pydantic-core==2.16.3 # via pydantic @@ -345,7 +345,7 @@ pymdown-extensions==10.7.1 # via # mkdocs-material # mkdocstrings -pymongo==4.6.2 +pymongo==4.6.3 # via matminer pyparsing==3.1.2 # via matplotlib @@ -353,7 +353,7 @@ pytest==8.1.1 # via # emmet-core (setup.py) # pytest-cov -pytest-cov==4.1.0 +pytest-cov==5.0.0 # via emmet-core (setup.py) python-dateutil==2.9.0.post0 # via @@ -393,9 +393,9 @@ ruamel-yaml==0.18.6 # robocrys ruamel-yaml-clib==0.2.8 # via ruamel-yaml -scikit-learn==1.4.1.post1 +scikit-learn==1.4.2 # via matminer -scipy==1.12.0 +scipy==1.13.0 # via # ase # dgl @@ -428,14 +428,14 @@ tabulate==0.9.0 # via pymatgen tenacity==8.2.3 # via plotly -threadpoolctl==3.3.0 +threadpoolctl==3.4.0 # via scikit-learn tomli==2.0.1 # via # coverage # mypy # pytest -torch==2.2.1 +torch==2.2.2 # via # chgnet # matgl @@ -444,7 +444,7 @@ torch==2.2.1 # torchmetrics torchdata==0.7.1 # via dgl -torchmetrics==1.3.1 +torchmetrics==1.3.2 # via pytorch-lightning tornado==6.4 # via livereload @@ -456,11 +456,13 @@ tqdm==4.66.2 # pytorch-lightning triton==2.2.0 # via torch -types-requests==2.31.0.20240311 +typeguard==4.2.1 + # via inflect +types-requests==2.31.0.20240406 # via emmet-core (setup.py) -types-setuptools==69.1.0.20240310 +types-setuptools==69.2.0.20240317 # via emmet-core (setup.py) -typing-extensions==4.10.0 +typing-extensions==4.11.0 # via # emmet-core (setup.py) # inflect @@ -471,6 +473,9 @@ typing-extensions==4.10.0 # pydantic-core # pytorch-lightning # torch + # typeguard +tzdata==2024.1 + # via pandas uncertainties==3.1.7 # via pymatgen urllib3==2.2.1 @@ -488,7 +493,7 @@ wincertstore==0.2 # via emmet-core (setup.py) yarl==1.9.4 # via aiohttp -zipp==3.17.0 +zipp==3.18.1 # via # importlib-metadata # importlib-resources diff --git a/emmet-core/tests/test_utils.py b/emmet-core/tests/test_utils.py index 68c7f2b657..04611590e5 100644 --- a/emmet-core/tests/test_utils.py +++ b/emmet-core/tests/test_utils.py @@ -77,9 +77,14 @@ class TempEnum(ValueEnum): assert str(TempEnum.A) == "A" assert str(TempEnum.B) == "B" + dumpfn(TempEnum, tmp_path / "temp.json") assert Path(tmp_path, "temp.json").is_file() + # ensure that as_dict method yields str + assert hasattr(TempEnum, "as_dict") + assert all(isinstance(val.as_dict(), str) for val in TempEnum) + def test_doc_enum(): class TestEnum(DocEnum):