From 09af3459abaa7b1a7a53123f6f9be40764b9f92d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 19 Jul 2023 19:18:28 -0400 Subject: [PATCH 1/3] pin pymatgen to 2023.7.11 --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 9e2cbf607..4a4a15ccd 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -22,7 +22,7 @@ jobs: - name: Install rdkit run: python -m pip install rdkit openbabel-wheel - name: Install dependencies - run: python -m pip install .[amber,ase,pymatgen] coverage + run: python -m pip install .[amber,ase,pymatgen] coverage pymatgen==2023.7.11 - name: Test run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - name: Run codecov From 1f04a25024136fffe4aa53d87fa8bfd1f4bb2d40 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 19 Jul 2023 19:21:05 -0400 Subject: [PATCH 2/3] Update test.yml --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 4a4a15ccd..5cb6cb0b1 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -22,7 +22,7 @@ jobs: - name: Install rdkit run: python -m pip install rdkit openbabel-wheel - name: Install dependencies - run: python -m pip install .[amber,ase,pymatgen] coverage pymatgen==2023.7.11 + run: python -m pip install .[amber,ase,pymatgen] coverage "pymatgen==2023.7.11;python_version>=3.8" - name: Test run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - name: Run codecov From 9022f601dbd3d2c49b79dc004b0264608d75cfd9 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 19 Jul 2023 19:25:08 -0400 Subject: [PATCH 3/3] Update test.yml --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 5cb6cb0b1..0ab9509f4 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -22,7 +22,7 @@ jobs: - name: Install rdkit run: python -m pip install rdkit openbabel-wheel - name: Install dependencies - run: python -m pip install .[amber,ase,pymatgen] coverage "pymatgen==2023.7.11;python_version>=3.8" + run: python -m pip install .[amber,ase,pymatgen] coverage "pymatgen==2023.7.11;python_version>='3.8'" - name: Test run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - name: Run codecov