[WIP] Multi step lattice dynamics workflow using hiPhive

pyproject.toml

@@ -81,6 +81,7 @@ strict = [
     "quippy-ase==0.9.14",
     "seekpath==2.1.0",
     "typing-extensions==4.8.0",
+    "phono3py==2.5.1"
 ]
 
 [project.scripts]

src/atomate2/common/jobs/phonons.py

@@ -246,7 +246,8 @@ def generate_frequencies_eigenvectors(
     )
 
 
-@job(data=["forces", "displaced_structures"])
+# @job(data=["forces", "displaced_structures"])
+@job
 def run_phonon_displacements(
     displacements,
     structure: Structure,
@@ -279,6 +280,7 @@ def run_phonon_displacements(
         "forces": [],
         "uuids": [],
         "dirs": [],
+        "structure": []
     }
 
     for i, displacement in enumerate(displacements):
@@ -306,6 +308,9 @@ def run_phonon_displacements(
         outputs["uuids"].append(phonon_job.output.uuid)
         outputs["dirs"].append(phonon_job.output.dir_name)
         outputs["forces"].append(phonon_job.output.output.forces)
+        outputs["structure"].append(phonon_job.output.output.structure)
+        # outputs["forces"].append(phonon_job.output.output.output.forces)
+        # outputs["structure"].append(phonon_job.output.output.output.structure)
 
     displacement_flow = Flow(phonon_jobs, outputs)
     return Response(replace=displacement_flow)

src/atomate2/vasp/files.py

@@ -19,6 +19,8 @@
 
     from atomate2.vasp.sets.base import VaspInputGenerator
 
+__all__ = ["copy_vasp_outputs", "get_largest_relax_extension", "copy_hiphive_outputs"]
+
 
 logger = logging.getLogger(__name__)
 
@@ -200,3 +202,74 @@ def write_vasp_input_set(
 
     logger.info("Writing VASP input set.")
     vis.write_input(directory, potcar_spec=potcar_spec, **kwargs)
+
+
+@auto_fileclient
+def copy_hiphive_outputs(
+    src_dir: Path | str,
+    src_host: str | None = None,
+    file_client: FileClient | None = None,
+):
+    """
+    Copy Non-VASP output files to the current directory.
+
+    Parameters
+    ----------
+    src_dir : str or Path
+        The source directory.
+    src_host : str or None
+        The source hostname used to specify a remote filesystem. Can be given as
+        either "username@remote_host" or just "remote_host" in which case the username
+        will be inferred from the current user. If ``None``, the local filesystem will
+        be used as the source.
+    file_client : .FileClient
+        A file client to use for performing file operations.
+    """
+    src_dir = strip_hostname(src_dir)  # TODO: Handle hostnames properly.
+
+    logger.info(f"Copying Non-VASP inputs from {src_dir}")
+
+    directory_listing = file_client.listdir(src_dir, host=src_host)
+    optional_files = []
+
+    for loop in range(1, 100):
+        for file in [
+            f"structure_data_{loop}.json",
+            f"perturbed_structures_{loop}.json",
+            f"perturbed_forces_{loop}.json",
+            f"perturbed_forces_{loop}_new.json",
+        ]:
+            found_file = get_zfile(directory_listing, file, allow_missing=True)
+            if found_file is not None:
+                optional_files.append(found_file)
+
+    for file in [
+        "cluster_space.cs",
+        "force_constants.fcs",
+        "parameters.txt",
+        "fitting_data.json",
+        "phonopy_params.yaml",
+        "thermal_data.json",
+        "structure.json",
+        "relaxed_structure.json",
+        "structure_data.json",
+        "perturbed_structures.json",
+        "perturbed_forces.json",
+        "fc2.hdf5",
+        "fc3.hdf5",
+        "FORCE_CONSTANTS_2ND",
+        "FORCE_CONSTANTS_3RD",
+    ]:
+        found_file = get_zfile(directory_listing, file, allow_missing=True)
+        if found_file is not None:
+            optional_files.append(found_file)
+
+    copy_files(
+        src_dir,
+        src_host=src_host,
+        # include_files=required_files + optional_files,
+        include_files=optional_files,
+        file_client=file_client,
+    )
+
+    logger.info("Finished copying Non-VASP inputs")