diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 338e0b2..3994d82 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -10,6 +10,9 @@ on: pull_request: branches: - "main" + schedule: + # Midnight Tuesdays and Fridays + - cron: "0 0 * * 2,5" concurrency: # Probably overly cautious group naming. @@ -98,4 +101,4 @@ jobs: - name: Run tests run: | - pytest -v --color=yes solvation_analysis/tests/ \ No newline at end of file + pytest -v --color=yes solvation_analysis/tests/ diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index 0a55686..3c540b4 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -8,11 +8,11 @@ dependencies: - MDAnalysis>=2.0.0 - scipy - numpy - - pandas + - pandas<2.1 - matplotlib - statsmodels - pytest - pytest-cov - codecov - rdkit - - plotly \ No newline at end of file + - plotly diff --git a/docs/requirements.yaml b/docs/requirements.yaml index f611357..6f792ea 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -12,6 +12,7 @@ dependencies: - nglview - nbsphinx - ipython + - plotly # Pip-only installs diff --git a/pyproject.toml b/pyproject.toml index 6ce3c89..902d865 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -29,7 +29,7 @@ keywords = [ dependencies = [ 'numpy>=1.20.0', - 'pandas', + 'pandas<2.1', 'mdanalysis>=2.0.0', 'pytest', 'matplotlib', diff --git a/readthedocs.yml b/readthedocs.yml index 69d6db5..05b9992 100644 --- a/readthedocs.yml +++ b/readthedocs.yml @@ -3,13 +3,9 @@ version: 2 build: - image: latest - -python: - version: 3.8 - install: - - method: pip - path: . + os: ubuntu-22.04 + tools: + python: "mambaforge-22.9" conda: - environment: docs/requirements.yaml \ No newline at end of file + environment: docs/requirements.yaml diff --git a/requirements.txt b/requirements.txt index 78e9064..7584910 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,6 +1,6 @@ setuptools numpy>=1.20.0 -pandas +pandas<2.1 mdanalysis>=2.0.0 pytest pathlib @@ -8,4 +8,4 @@ matplotlib scipy statsmodels plotly -rdkit \ No newline at end of file +rdkit