From d466ca83726fb6c95a9a4a46cac8ab10bb4a575b Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 9 Jan 2025 13:45:10 +0100 Subject: [PATCH 1/3] Create environment-pyiron-atomistics-0-6-21.yml --- .ci_support/environment-pyiron-atomistics-0-6-21.yml | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100644 .ci_support/environment-pyiron-atomistics-0-6-21.yml diff --git a/.ci_support/environment-pyiron-atomistics-0-6-21.yml b/.ci_support/environment-pyiron-atomistics-0-6-21.yml new file mode 100644 index 0000000..d1da14d --- /dev/null +++ b/.ci_support/environment-pyiron-atomistics-0-6-21.yml @@ -0,0 +1,9 @@ +channels: +- conda-forge +dependencies: +- jupyter +- papermill +- pyiron-data =0.0.30 +- pyiron_atomistics =0.6.21 +- lammps =2024.02.07=*_openmpi_* +- sphinxdft =3.1 From da575ee89c1cf1ec142179b4db22d545f424609f Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 9 Jan 2025 13:46:24 +0100 Subject: [PATCH 2/3] Create pyiron_atomistics_tests_0_6_21.yml --- .../pyiron_atomistics_tests_0_6_21.yml | 29 +++++++++++++++++++ 1 file changed, 29 insertions(+) create mode 100644 .github/workflows/pyiron_atomistics_tests_0_6_21.yml diff --git a/.github/workflows/pyiron_atomistics_tests_0_6_21.yml b/.github/workflows/pyiron_atomistics_tests_0_6_21.yml new file mode 100644 index 0000000..23d0713 --- /dev/null +++ b/.github/workflows/pyiron_atomistics_tests_0_6_21.yml @@ -0,0 +1,29 @@ +name: Tests for pyiron_atomistics 0.6.21 + +on: + push: + branches: [ main ] + pull_request: + +jobs: + build: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Conda config + shell: bash -l {0} + run: echo -e "channels:\n - conda-forge\n" > .condarc + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v3 + with: + python-version: "3.12" + miniforge-version: latest + condarc-file: .condarc + environment-file: .ci_support/environment-pyiron-atomistics-0-6-21.yml + - name: Test + shell: bash -l {0} + timeout-minutes: 5 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest discover tests From aa0bd4644171d074d8198f8c95f3f450513aa4fc Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 9 Jan 2025 13:54:17 +0100 Subject: [PATCH 3/3] Scipy update broke the tests --- .../environment-pyiron-atomistics-0-6-13.yml | 9 ------ ... environment-pyiron-atomistics-0-6-20.yml} | 2 +- .../pyiron_atomistics_tests_0_6_13.yml | 29 ------------------- ...yml => pyiron_atomistics_tests_0_6_20.yml} | 4 +-- tests/test_pyiron_atomistics_live.py | 4 +-- 5 files changed, 5 insertions(+), 43 deletions(-) delete mode 100644 .ci_support/environment-pyiron-atomistics-0-6-13.yml rename .ci_support/{environment-pyiron-atomistics-0-6-12.yml => environment-pyiron-atomistics-0-6-20.yml} (82%) delete mode 100644 .github/workflows/pyiron_atomistics_tests_0_6_13.yml rename .github/workflows/{pyiron_atomistics_tests_0_6_12.yml => pyiron_atomistics_tests_0_6_20.yml} (92%) diff --git a/.ci_support/environment-pyiron-atomistics-0-6-13.yml b/.ci_support/environment-pyiron-atomistics-0-6-13.yml deleted file mode 100644 index 06fa42c..0000000 --- a/.ci_support/environment-pyiron-atomistics-0-6-13.yml +++ /dev/null @@ -1,9 +0,0 @@ -channels: -- conda-forge -dependencies: -- jupyter -- papermill -- pyiron-data =0.0.30 -- pyiron_atomistics =0.6.13 -- lammps =2024.02.07=*_openmpi_* -- sphinxdft =3.1 diff --git a/.ci_support/environment-pyiron-atomistics-0-6-12.yml b/.ci_support/environment-pyiron-atomistics-0-6-20.yml similarity index 82% rename from .ci_support/environment-pyiron-atomistics-0-6-12.yml rename to .ci_support/environment-pyiron-atomistics-0-6-20.yml index a146cd3..efe6cb9 100644 --- a/.ci_support/environment-pyiron-atomistics-0-6-12.yml +++ b/.ci_support/environment-pyiron-atomistics-0-6-20.yml @@ -4,6 +4,6 @@ dependencies: - jupyter - papermill - pyiron-data =0.0.30 -- pyiron_atomistics =0.6.12 +- pyiron_atomistics =0.6.20 - lammps =2024.02.07=*_openmpi_* - sphinxdft =3.1 diff --git a/.github/workflows/pyiron_atomistics_tests_0_6_13.yml b/.github/workflows/pyiron_atomistics_tests_0_6_13.yml deleted file mode 100644 index cebb678..0000000 --- a/.github/workflows/pyiron_atomistics_tests_0_6_13.yml +++ /dev/null @@ -1,29 +0,0 @@ -name: Tests for pyiron_atomistics 0.6.13 - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - name: Conda config - shell: bash -l {0} - run: echo -e "channels:\n - conda-forge\n" > .condarc - - name: Setup Mambaforge - uses: conda-incubator/setup-miniconda@v3 - with: - python-version: "3.12" - miniforge-version: latest - condarc-file: .condarc - environment-file: .ci_support/environment-pyiron-atomistics-0-6-13.yml - - name: Test - shell: bash -l {0} - timeout-minutes: 5 - run: | - pip install versioneer[toml]==0.29 - pip install . --no-deps --no-build-isolation - python -m unittest discover tests diff --git a/.github/workflows/pyiron_atomistics_tests_0_6_12.yml b/.github/workflows/pyiron_atomistics_tests_0_6_20.yml similarity index 92% rename from .github/workflows/pyiron_atomistics_tests_0_6_12.yml rename to .github/workflows/pyiron_atomistics_tests_0_6_20.yml index 382f25e..86967ef 100644 --- a/.github/workflows/pyiron_atomistics_tests_0_6_12.yml +++ b/.github/workflows/pyiron_atomistics_tests_0_6_20.yml @@ -1,4 +1,4 @@ -name: Tests for pyiron_atomistics 0.6.12 +name: Tests for pyiron_atomistics 0.6.20 on: push: @@ -19,7 +19,7 @@ jobs: python-version: "3.12" miniforge-version: latest condarc-file: .condarc - environment-file: .ci_support/environment-pyiron-atomistics-0-6-12.yml + environment-file: .ci_support/environment-pyiron-atomistics-0-6-20.yml - name: Test shell: bash -l {0} timeout-minutes: 5 diff --git a/tests/test_pyiron_atomistics_live.py b/tests/test_pyiron_atomistics_live.py index 64b3f19..90773e4 100644 --- a/tests/test_pyiron_atomistics_live.py +++ b/tests/test_pyiron_atomistics_live.py @@ -47,7 +47,7 @@ def test_sphinx_calc_minimize(self): job_sphinx = get_dataclass(job_dict[job.job_name]) self.assertEqual( job_sphinx.calculation_output.generic.energy_tot[-1], - -228.7831594386992 * ureg.eV, + -228.7831594382322 * ureg.eV, ) def test_sphinx_calc_static(self): @@ -64,7 +64,7 @@ def test_sphinx_calc_static(self): job_sphinx = get_dataclass(job_dict[job.job_name]) self.assertEqual( job_sphinx.calculation_output.generic.energy_tot[-1], - -228.78315945023684 * ureg.eV, + -228.78316013563278 * ureg.eV, ) def test_lammps_calc_static(self):