move to pymaten v2022.x

yoshida-lab · Mar 12, 2021 · cac8d3a · cac8d3a
1 parent 1c579f5
commit cac8d3a
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Showing 12 changed files with 12 additions and 12 deletions.
diff --git a/.github/config/linux_win_env.yml b/.github/config/linux_win_env.yml
@@ -16,7 +16,7 @@ dependencies:
   - cpuonly
   - pytest
   - pytest-cov
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - ruamel.yaml
   - tqdm
   - mordred

diff --git a/.github/config/macos_env.yml b/.github/config/macos_env.yml
@@ -15,7 +15,7 @@ dependencies:
   - pytorch >=1.7.0,<2.0.0
   - pytest
   - pytest-cov
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - ruamel.yaml
   - tqdm
   - mordred

diff --git a/conda_env/cpu.yml b/conda_env/cpu.yml
@@ -6,7 +6,7 @@ dependencies:
   - pandas>=1.1.3
   - scikit-learn>=0.23.0
   - scipy>=1.5.2
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - rdkit=2020.09
   - "libblas=*=*mkl"
   - jupyter>=1.0.0

diff --git a/conda_env/cuda101.yml b/conda_env/cuda101.yml
@@ -6,7 +6,7 @@ dependencies:
   - pandas>=1.1.3
   - scikit-learn>=0.23.0
   - scipy>=1.5.2
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - rdkit=2020.09
   - "libblas=*=*mkl"
   - jupyter>=1.0.0

diff --git a/conda_env/cuda102.yml b/conda_env/cuda102.yml
@@ -6,7 +6,7 @@ dependencies:
   - pandas>=1.1.3
   - scikit-learn>=0.23.0
   - scipy>=1.5.2
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - rdkit=2020.09
   - "libblas=*=*mkl"
   - jupyter>=1.0.0

diff --git a/conda_env/cuda110.yml b/conda_env/cuda110.yml
@@ -6,7 +6,7 @@ dependencies:
   - pandas>=1.1.3
   - scikit-learn>=0.23.0
   - scipy>=1.5.2
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - rdkit=2020.09
   - "libblas=*=*mkl"
   - jupyter>=1.0.0

diff --git a/conda_env/cuda92.yml b/conda_env/cuda92.yml
@@ -6,7 +6,7 @@ dependencies:
   - pandas>=1.1.3
   - scikit-learn>=0.23.0
   - scipy>=1.5.2
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - rdkit=2020.09
   - "libblas=*=*mkl"
   - jupyter>=1.0.0

diff --git a/conda_env/osx.yml b/conda_env/osx.yml
@@ -6,7 +6,7 @@ dependencies:
   - pandas>=1.1.3
   - scikit-learn>=0.23.0
   - scipy>=1.5.2
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - rdkit=2020.09
   - "libblas=*=*mkl"
   - jupyter>=1.0.0

diff --git a/devtools/readthedocs.yml b/devtools/readthedocs.yml
@@ -5,7 +5,7 @@ dependencies:
   - pandas>=1.1.3
   - scikit-learn>=0.23.0
   - scipy>=1.5.2
-  - pymatgen>=2020.10.9,<2022.0
+  - pymatgen>=2020.10.9
   - rdkit=2020.03.3.0
   - pytorch >=1.7.0,<2.0.0
   - cpuonly

diff --git a/tests/descriptor/test_crystal_graph.py b/tests/descriptor/test_crystal_graph.py
@@ -8,7 +8,7 @@
 import pandas as pd
 import pytest
 import torch
-from pymatgen import Structure as pmg_S
+from pymatgen.core import Structure as pmg_S
 
 from xenonpy.descriptor import CrystalGraphFeaturizer
 from xenonpy.datatools import preset

diff --git a/tests/descriptor/test_structures.py b/tests/descriptor/test_structures.py
@@ -6,7 +6,7 @@
 
 import pandas as pd
 import pytest
-from pymatgen import Structure as pmg_S
+from pymatgen.core import Structure as pmg_S
 
 from xenonpy.descriptor import RadialDistributionFunction, Structures, OrbitalFieldMatrix
 

diff --git a/xenonpy/datatools/preset.py b/xenonpy/datatools/preset.py
@@ -8,7 +8,7 @@
 
 import numpy as np
 import pandas as pd
-from pymatgen import MPRester
+from pymatgen.ext.matproj import MPRester
 from ruamel.yaml import YAML
 from tqdm import tqdm