diff --git a/.binder/environment.yml b/.binder/environment.yml index 4032b8e71..2fcdf7d03 100644 --- a/.binder/environment.yml +++ b/.binder/environment.yml @@ -7,22 +7,20 @@ dependencies: - codacy-coverage - matplotlib =3.8.3 - numpy =1.26.4 -- pyiron_base =0.9.10 -- pyiron_atomistics =0.6.1 -- pyiron_snippets =0.1.1 +- pyiron_base =0.9.11 +- pyiron_atomistics =0.6.10 +- pyiron_snippets =0.1.3 - pyparsing =3.1.2 -- scipy =1.12.0 +- scipy =1.13.0 - seaborn =0.13.2 - scikit-image =0.24.0 - randspg =0.0.1 - boto3 =1.34.122 - moto =5.0.9 -- pycp2k =0.2.2 - aws-sam-translator =1.77.0 - distributed =2024.5.2 - h5io_browser =0.0.17 -- pymatgen =2024.5.1 -- pympipool =0.8.4 +- pymatgen =2024.7.18 - python >= 3.10 - lammps - nglview >=3.0.8 diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 00ac57353..1050ee509 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -7,19 +7,17 @@ dependencies: - codacy-coverage - matplotlib =3.8.3 - numpy =1.26.4 -- pyiron_base =0.9.10 -- pyiron_atomistics =0.6.9 -- pyiron_snippets =0.1.1 +- pyiron_base =0.9.11 +- pyiron_atomistics =0.6.10 +- pyiron_snippets =0.1.3 - pyparsing =3.1.2 -- scipy =1.12.0 +- scipy =1.13.0 - seaborn =0.13.2 - scikit-image =0.24.0 - randspg =0.0.1 - boto3 =1.34.122 - moto =5.0.9 -- pycp2k =0.2.2 - aws-sam-translator =1.77.0 - distributed =2024.5.2 - h5io_browser =0.0.17 -- pymatgen =2024.5.1 -- pympipool =0.8.4 +- pymatgen =2024.7.18 diff --git a/.github/workflows/daily.yml b/.github/workflows/daily.yml index d11a2a520..a49b18470 100644 --- a/.github/workflows/daily.yml +++ b/.github/workflows/daily.yml @@ -8,5 +8,5 @@ on: jobs: codeql: - uses: pyiron/actions/.github/workflows/tests-and-coverage.yml@actions-1.1.0b - secrets: inherit \ No newline at end of file + uses: pyiron/actions/.github/workflows/tests-and-coverage.yml@actions-3.2.1 + secrets: inherit diff --git a/.github/workflows/dependabot-pr.yml b/.github/workflows/dependabot-pr.yml index d38fd9994..3db961f19 100644 --- a/.github/workflows/dependabot-pr.yml +++ b/.github/workflows/dependabot-pr.yml @@ -6,5 +6,5 @@ on: jobs: pyiron: - uses: pyiron/actions/.github/workflows/dependabot-pr.yml@actions-1.1.0b - secrets: inherit \ No newline at end of file + uses: pyiron/actions/.github/workflows/dependabot-pr.yml@actions-3.2.1 + secrets: inherit diff --git a/.github/workflows/pr-labeled.yml b/.github/workflows/pr-labeled.yml index 78c1d79ed..e327f50bf 100644 --- a/.github/workflows/pr-labeled.yml +++ b/.github/workflows/pr-labeled.yml @@ -8,5 +8,5 @@ on: jobs: pyiron: - uses: pyiron/actions/.github/workflows/pr-labeled.yml@actions-1.1.0b - secrets: inherit \ No newline at end of file + uses: pyiron/actions/.github/workflows/pr-labeled.yml@actions-3.2.1 + secrets: inherit diff --git a/.github/workflows/pr-target-opened.yml b/.github/workflows/pr-target-opened.yml index da7c62ed3..ec38f35a5 100644 --- a/.github/workflows/pr-target-opened.yml +++ b/.github/workflows/pr-target-opened.yml @@ -8,5 +8,5 @@ on: jobs: pyiron: - uses: pyiron/actions/.github/workflows/pr-target-opened.yml@actions-1.1.0b - secrets: inherit \ No newline at end of file + uses: pyiron/actions/.github/workflows/pr-target-opened.yml@actions-3.2.1 + secrets: inherit diff --git a/.github/workflows/push-pull.yml b/.github/workflows/push-pull.yml index 4d0b30bb7..85e3e6ccc 100644 --- a/.github/workflows/push-pull.yml +++ b/.github/workflows/push-pull.yml @@ -9,7 +9,7 @@ on: jobs: pyiron: - uses: pyiron/actions/.github/workflows/push-pull-main.yml@actions-1.1.0b + uses: pyiron/actions/.github/workflows/push-pull.yml@actions-3.2.1 secrets: inherit with: - notebooks-env-files: .ci_support/environment.yml .ci_support/environment-notebooks.yml \ No newline at end of file + notebooks-env-files: .ci_support/environment.yml .ci_support/environment-notebooks.yml diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index f5bcdd802..457fada64 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -7,5 +7,5 @@ on: jobs: pyiron: - uses: pyiron/actions/.github/workflows/release.yml@actions-1.1.0b - secrets: inherit \ No newline at end of file + uses: pyiron/actions/.github/workflows/release.yml@actions-3.2.1 + secrets: inherit diff --git a/.github/workflows/weekly.yml b/.github/workflows/weekly.yml index 199412095..a007af3d7 100644 --- a/.github/workflows/weekly.yml +++ b/.github/workflows/weekly.yml @@ -8,5 +8,5 @@ on: jobs: codeql: - uses: pyiron/actions/.github/workflows/codeql.yml@actions-1.1.0b - secrets: inherit \ No newline at end of file + uses: pyiron/actions/.github/workflows/codeql.yml@actions-3.2.1 + secrets: inherit diff --git a/docs/environment.yml b/docs/environment.yml index 9003a0b55..6789c63cd 100644 --- a/docs/environment.yml +++ b/docs/environment.yml @@ -6,25 +6,24 @@ dependencies: - nbsphinx - sphinx-gallery - sphinx-rtd-theme +- versioneer - ase =3.23.0 - coveralls - coverage - codacy-coverage - matplotlib =3.8.3 - numpy =1.26.4 -- pyiron_base =0.9.10 -- pyiron_atomistics =0.6.1 -- pyiron_snippets =0.1.1 +- pyiron_base =0.9.11 +- pyiron_atomistics =0.6.10 +- pyiron_snippets =0.1.3 - pyparsing =3.1.2 -- scipy =1.12.0 +- scipy =1.13.0 - seaborn =0.13.2 - scikit-image =0.24.0 - randspg =0.0.1 - boto3 =1.34.122 - moto =5.0.9 -- pycp2k =0.2.2 - aws-sam-translator =1.77.0 - distributed =2024.5.2 - h5io_browser =0.0.17 -- pymatgen =2024.5.1 -- pympipool =0.8.4 +- pymatgen =2024.7.18 diff --git a/pyiron_contrib/jobfactories/__init__.py b/pyiron_contrib/jobfactories/__init__.py index 8ecc2c18a..36af915a8 100644 --- a/pyiron_contrib/jobfactories/__init__.py +++ b/pyiron_contrib/jobfactories/__init__.py @@ -355,7 +355,7 @@ def _prepare_job(self, job, structure): try: job.potential[k] = v except AttributeError: - pass # element k does not exist in the current structure + pass # element k does not exist in the current structure if self.storage.nband_nelec_map is not None: # ensure we apply the hack only for structures where we know an NBAND estimate for all elements elems = set(self.storage.nband_nelec_map.keys()) diff --git a/pyiron_contrib/tinybase/creator.py b/pyiron_contrib/tinybase/creator.py index e09c04e0e..a29393b08 100644 --- a/pyiron_contrib/tinybase/creator.py +++ b/pyiron_contrib/tinybase/creator.py @@ -34,7 +34,7 @@ import ase.build -from pympipool import Executor as PyMPIPoolExecutor +from executorlib import Executor as PyMPIPoolExecutor from dask.distributed import Client, LocalCluster diff --git a/setup.py b/setup.py index 8b82c77d8..a6c970931 100644 --- a/setup.py +++ b/setup.py @@ -33,15 +33,15 @@ 'matplotlib==3.8.3', 'numpy==1.26.4', 'pyiron_snippets==0.1.3', - 'pyiron_base==0.9.10', - 'scipy==1.12.0', + 'pyiron_base==0.9.11', + 'scipy==1.13.0', 'seaborn==0.13.2', 'pyparsing==3.1.2', ], extras_require={ 'atomistic': [ 'ase==3.23.0', - 'pyiron_atomistics==0.6.9', + 'pyiron_atomistics==0.6.10', 'pycp2k==0.2.2', ], 'fenics': [ @@ -55,7 +55,7 @@ ], 'tinybase': [ 'distributed==2024.5.2', - 'pymatgen==2024.5.1', + 'pymatgen==2024.7.18', 'pympipool==0.8.4', 'h5io_browser==0.0.17', ]