From 6d30f39fa9c459151dd7b602cc15f655f23645b1 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Tue, 1 Oct 2024 08:50:21 +0000 Subject: [PATCH 1/5] Bump mendeleev from 0.17.0 to 0.18.0 Bumps [mendeleev](https://github.com/lmmentel/mendeleev) from 0.17.0 to 0.18.0. - [Release notes](https://github.com/lmmentel/mendeleev/releases) - [Changelog](https://github.com/lmmentel/mendeleev/blob/master/CHANGES.rst) - [Commits](https://github.com/lmmentel/mendeleev/compare/v0.17.0...v0.18.0) --- updated-dependencies: - dependency-name: mendeleev dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index b5a8a55ae..841485287 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -29,7 +29,7 @@ dependencies = [ "defusedxml==0.7.1", "h5py==3.11.0", "matplotlib==3.9.2", - "mendeleev==0.17.0", + "mendeleev==0.18.0", "mp-api==0.42.2", "numpy==1.26.4", "pandas==2.2.3", From 114f75debf709dea27b0c593d9b009da7101c625 Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Tue, 1 Oct 2024 08:50:42 +0000 Subject: [PATCH 2/5] [dependabot skip] Update environment --- .ci_support/environment-docs.yml | 2 +- .ci_support/environment.yml | 2 +- binder/environment.yml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.ci_support/environment-docs.yml b/.ci_support/environment-docs.yml index a146ed2e9..113992dba 100644 --- a/.ci_support/environment-docs.yml +++ b/.ci_support/environment-docs.yml @@ -11,7 +11,7 @@ dependencies: - defusedxml =0.7.1 - h5py =3.11.0 - matplotlib-base =3.9.2 -- mendeleev =0.17.0 +- mendeleev =0.18.0 - mp-api =0.42.2 - numpy =1.26.4 - pandas =2.2.3 diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 68dd52faf..e5c9258a6 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -9,7 +9,7 @@ dependencies: - defusedxml =0.7.1 - h5py =3.11.0 - matplotlib-base =3.9.2 -- mendeleev =0.17.0 +- mendeleev =0.18.0 - mp-api =0.42.2 - numpy =1.26.4 - pandas =2.2.3 diff --git a/binder/environment.yml b/binder/environment.yml index 48b09cccf..2682b0ef5 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -7,7 +7,7 @@ dependencies: - defusedxml =0.7.1 - h5py =3.11.0 - matplotlib-base =3.9.2 -- mendeleev =0.17.0 +- mendeleev =0.18.0 - mp-api =0.42.2 - numpy =1.26.4 - pandas =2.2.3 From 1ea9de7d5825594759b241941aeeaa60350b4bc0 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Tue, 1 Oct 2024 12:04:41 +0200 Subject: [PATCH 3/5] first try --- pyiron_atomistics/atomistics/structure/periodic_table.py | 1 - 1 file changed, 1 deletion(-) diff --git a/pyiron_atomistics/atomistics/structure/periodic_table.py b/pyiron_atomistics/atomistics/structure/periodic_table.py index b57b9192b..9f48690fa 100644 --- a/pyiron_atomistics/atomistics/structure/periodic_table.py +++ b/pyiron_atomistics/atomistics/structure/periodic_table.py @@ -138,7 +138,6 @@ "vdw_radius_rt", "vdw_radius_truhlar", "vdw_radius_uff", - "zeff", ] From cc16b300100bb24390b94beb61bf5511fbaafcec Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Tue, 1 Oct 2024 12:09:57 +0200 Subject: [PATCH 4/5] additional element --- pyiron_atomistics/atomistics/structure/periodic_table.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pyiron_atomistics/atomistics/structure/periodic_table.py b/pyiron_atomistics/atomistics/structure/periodic_table.py index 9f48690fa..c11884731 100644 --- a/pyiron_atomistics/atomistics/structure/periodic_table.py +++ b/pyiron_atomistics/atomistics/structure/periodic_table.py @@ -119,6 +119,7 @@ "proton_affinity", "protons", "registry", + "scattering_factors", "sconst", "screening_constants", "series", @@ -138,6 +139,7 @@ "vdw_radius_rt", "vdw_radius_truhlar", "vdw_radius_uff", + "zeff", ] From fd8aa9d7d369b5c509f0072c25b56d1ebe0cd2dd Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Tue, 1 Oct 2024 12:14:09 +0200 Subject: [PATCH 5/5] Update environment-old.yml --- .ci_support/environment-old.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml index 28c04100d..eeeb6e312 100644 --- a/.ci_support/environment-old.yml +++ b/.ci_support/environment-old.yml @@ -7,7 +7,7 @@ dependencies: - defusedxml =0.7.0 - h5py =3.9.0 - matplotlib-base =3.5.3 -- mendeleev =0.12.0 +- mendeleev =0.18.0 - mp-api =0.37.0 - numpy =1.26.0 - pandas =2.0.3