From 7be32d77d6f2ba264705c04ce6e8b62e7164fc85 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 6 May 2024 09:23:23 -0500 Subject: [PATCH 1/8] Update Matgl --- .ci_support/environment-matgl.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-matgl.yml b/.ci_support/environment-matgl.yml index 63b928ea..a541ec5e 100644 --- a/.ci_support/environment-matgl.yml +++ b/.ci_support/environment-matgl.yml @@ -1,4 +1,4 @@ channels: - conda-forge dependencies: -- matgl =0.9.2 +- matgl =1.0.0 From a3464c0994b5efa6173b8d9c3557c239652aff8b Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 6 May 2024 09:38:29 -0500 Subject: [PATCH 2/8] Update unittests_matgl.yml --- .github/workflows/unittests_matgl.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/unittests_matgl.yml b/.github/workflows/unittests_matgl.yml index 5ac31794..2e1e9269 100644 --- a/.github/workflows/unittests_matgl.yml +++ b/.github/workflows/unittests_matgl.yml @@ -28,6 +28,7 @@ jobs: shell: bash -l {0} timeout-minutes: 60 run: | + conda list pip install versioneer[toml]==0.29 pip install . --no-deps --no-build-isolation python -m unittest tests/test_ase_interface/test_evcurve_ase_matgl.py From 9ee228f2b9c20e8cec33bd9d2e1969ee7fa37664 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 6 May 2024 09:45:20 -0500 Subject: [PATCH 3/8] Update environment-matgl.yml --- .ci_support/environment-matgl.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.ci_support/environment-matgl.yml b/.ci_support/environment-matgl.yml index a541ec5e..eafa6a14 100644 --- a/.ci_support/environment-matgl.yml +++ b/.ci_support/environment-matgl.yml @@ -2,3 +2,4 @@ channels: - conda-forge dependencies: - matgl =1.0.0 +- pymatgen =2024.4.13 From 26afaf4049cc03e2dd302ac9ef3aeee5ba484b86 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 6 May 2024 09:56:38 -0500 Subject: [PATCH 4/8] Update test_evcurve_ase_matgl.py --- tests/test_ase_interface/test_evcurve_ase_matgl.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_ase_interface/test_evcurve_ase_matgl.py b/tests/test_ase_interface/test_evcurve_ase_matgl.py index 12947c0f..4bead344 100644 --- a/tests/test_ase_interface/test_evcurve_ase_matgl.py +++ b/tests/test_ase_interface/test_evcurve_ase_matgl.py @@ -22,7 +22,7 @@ class TestEvCurve(unittest.TestCase): def test_calc_evcurve(self): structure = bulk("Al", cubic=True) - ase_calculator = M3GNetCalculator(matgl.load_model("M3GNet-MP-2021.2.8-PES")) + ase_calculator = M3GNetCalculator(matgl.load_model("M3GNet-MP-2021.2.8-PES", force_download=True)) task_dict = optimize_positions_and_volume(structure=structure) result_dict = evaluate_with_ase( task_dict=task_dict, From bdee7f688855009922ea4da7596a78d4fb9bd33e Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 6 May 2024 10:47:00 -0500 Subject: [PATCH 5/8] Update environment-matgl.yml --- .ci_support/environment-matgl.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.ci_support/environment-matgl.yml b/.ci_support/environment-matgl.yml index eafa6a14..a541ec5e 100644 --- a/.ci_support/environment-matgl.yml +++ b/.ci_support/environment-matgl.yml @@ -2,4 +2,3 @@ channels: - conda-forge dependencies: - matgl =1.0.0 -- pymatgen =2024.4.13 From 09d29b822976a893ecb58b9e26ba0791c537b9bc Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 6 May 2024 10:47:12 -0500 Subject: [PATCH 6/8] Update unittests_matgl.yml --- .github/workflows/unittests_matgl.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/unittests_matgl.yml b/.github/workflows/unittests_matgl.yml index 2e1e9269..5ac31794 100644 --- a/.github/workflows/unittests_matgl.yml +++ b/.github/workflows/unittests_matgl.yml @@ -28,7 +28,6 @@ jobs: shell: bash -l {0} timeout-minutes: 60 run: | - conda list pip install versioneer[toml]==0.29 pip install . --no-deps --no-build-isolation python -m unittest tests/test_ase_interface/test_evcurve_ase_matgl.py From f965b15d2903db31b6e0bda82bb22137d5352211 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 6 May 2024 10:47:24 -0500 Subject: [PATCH 7/8] Update test_evcurve_ase_matgl.py --- tests/test_ase_interface/test_evcurve_ase_matgl.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_ase_interface/test_evcurve_ase_matgl.py b/tests/test_ase_interface/test_evcurve_ase_matgl.py index 4bead344..12947c0f 100644 --- a/tests/test_ase_interface/test_evcurve_ase_matgl.py +++ b/tests/test_ase_interface/test_evcurve_ase_matgl.py @@ -22,7 +22,7 @@ class TestEvCurve(unittest.TestCase): def test_calc_evcurve(self): structure = bulk("Al", cubic=True) - ase_calculator = M3GNetCalculator(matgl.load_model("M3GNet-MP-2021.2.8-PES", force_download=True)) + ase_calculator = M3GNetCalculator(matgl.load_model("M3GNet-MP-2021.2.8-PES")) task_dict = optimize_positions_and_volume(structure=structure) result_dict = evaluate_with_ase( task_dict=task_dict, From a9953931b481020e4bbd66d598bfd31f992fb411 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 22 May 2024 16:07:24 -0500 Subject: [PATCH 8/8] Update environment-matgl.yml --- .ci_support/environment-matgl.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment-matgl.yml b/.ci_support/environment-matgl.yml index a541ec5e..5f1c65db 100644 --- a/.ci_support/environment-matgl.yml +++ b/.ci_support/environment-matgl.yml @@ -1,4 +1,4 @@ channels: - conda-forge dependencies: -- matgl =1.0.0 +- matgl =1.1.1