diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index ce22bba3f..5bc02192e 100644 --- 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 index a92256448..957e8dc5c 100644 --- 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",