Update requirements

hackingmaterials · Mar 6, 2024 · c6a5747 · c6a5747
1 parent 68124f6
commit c6a5747
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Showing 2 changed files with 13 additions and 11 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -34,6 +34,10 @@ jobs:
           sudo apt-get install libopenbabel-dev
           # https://github.com/openbabel/openbabel/issues/2408#issuecomment-1014466193
           sudo ln -s /usr/include/openbabel3 /usr/local/include/openbabel3
+      
+      - name: Install phono3py
+        run: |
+          conda install -c conda-forge phono3py
 
       - name: Install dependencies
         run: |

diff --git a/setup.py b/setup.py
@@ -33,8 +33,8 @@
             "paramiko",
             "pydash>=7.0.6",
             "pymatgen-analysis-diffusion>=2023.8.15",
-            "pymatgen-analysis-defects>=2023.7.24",
-            "pymatgen>=2023.7.20",
+            "pymatgen-analysis-defects==2023.7.24",
+            "pymatgen==2023.7.20",
             "pymongo",
             "pyyaml>=5.1.2",
             "ruamel.yaml",
@@ -43,20 +43,18 @@
         ],
         extras_require={
             "plotting": ["matplotlib>=1.5.2"],
-            "phonons": ["phonopy>=1.10.8"],
+            "phonons": ["phonopy>=2.21.0"],
             "qchem": ["openbabel-wheel"],
             "defects": ["pymatgen-analysis-defects"],
-            "hiphive": ["hiphive>=1.1","phono3py==2.3.2","f90nml==1.3.1","ase>=3.19.0"],
+            "hiphive": ["hiphive @ git+https://gitlab.com/jsyony37/hiphive.git@personal#egg=hiphive","f90nml==1.3.1","ase>=3.22.1"],
             "complete": [
                 "matplotlib>=1.5.2",
-                "phonopy>=1.10.8",
+                "phonopy>=2.21.0",
                 "openbabel-wheel",
-                "hiphive>=1.1",
-                "f90nml==1.3.1",
-                "phono3py==2.3.2",
-                "cmake==3.22.4",
-                "spglib==1.16.5",
-                "ase>=3.19.0",
+                "hiphive @ git+https://gitlab.com/jsyony37/hiphive.git@personal#egg=hiphive",
+                "f90nml==1.4.4",
+                "spglib>=2.2.0",
+                "ase>=3.22.1",
                 "boto3>=1.28.15",
                 "Flask>=2.3.2",
                 "coverage>=7.2.7",