Lattice dynamics workflow using Pheasy

.github/workflows/testing.yml

@@ -67,8 +67,20 @@ jobs:
           mkdir -p ~/.abinit/pseudos
           cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
           uv pip install .[strict,strict-forcefields,tests,abinit]
+          uv pip install -i https://test.pypi.org/simple/ pheasy==0.0.1  # Install pheasy
           uv pip install torch-runstats
           uv pip install --no-deps nequip==0.5.6
+
+
+      - name: Install ALA-Mode
+        run: |
+          micromamba activate a2
+          micromamba install -n a2 -c conda-forge numpy scipy h5py compilers “libblas=*=*mkl” spglib boost eigen cmake ipython mkl-include openmpi --yes  
+          git clone https://github.com/ttadano/ALM.git # do I need to modify this?
+          cd ALM # do I need to modify this?
+          cd python
+          python setup.py build # do I need to modify this?
+          uv pip install -e . # do I need to modify this?
 
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'

pyproject.toml

@@ -43,6 +43,7 @@ amset = ["amset>=0.4.15", "pydash"]
 cclib = ["cclib"]
 mp = ["mp-api>=0.37.5"]
 phonons = ["phonopy>=1.10.8", "seekpath>=2.0.0"]
+pheasy = ["hiphive==1.3.1"]
 lobster = ["ijson>=3.2.2", "lobsterpy>=0.4.0"]
 defects = [
     "dscribe>=1.2.0",
@@ -117,6 +118,8 @@ strict = [
     "seekpath==2.1.0",
     "tblite==0.3.0; python_version < '3.12'",
     "typing-extensions==4.12.2",
+    "hiphive==1.3.1",
+    "f90nml==1.4.4",
 ]
 strict-forcefields = [
     "calorine==3.0",

src/atomate2/common/flows/phonons.py

@@ -162,6 +162,7 @@ class BasePhononMaker(Maker, ABC):
 
     kpath_scheme: str = "seekpath"
     code: str = None
+    mp_id: str = None
     store_force_constants: bool = True
     socket: bool = False