Hiphive trial

pyproject.toml

@@ -52,7 +52,10 @@ forcefields = [
     "quippy-ase>=0.9.14",
 ]
 anharmonicphonons = [
-	"phono3py",
+    "phonopy>=2.21.0",
+	"hiphive @ git+https://gitlab.com/jsyony37/hiphive.git@personal#egg=hiphive",
+    "f90nml==1.4.4",
+    "spglib>=2.2.0",
 	"ase>=3.22.1",]
 docs = [
     "FireWorks==2.0.3",
@@ -89,14 +92,13 @@ strict = [
     "numpy",
     "phonopy==2.21.2",
     "pydantic-settings==2.2.1",
-    "pydantic==2.6.2",
+    "pydantic==2.6.3",
     "pymatgen-analysis-defects==2024.2.24",
-    "pymatgen==2024.2.23",
+    "pymatgen==2024.3.1",
     "quippy-ase==0.9.14",
     "seekpath==2.1.0",
     "typing-extensions==4.10.0",
     "python-ulid==2.2.0",
-    "phono3py==2.5.1"
 ]
 
 [project.scripts]
@@ -170,6 +172,7 @@ lint.ignore = [
     "FBT002",
     "FIX002",
     "G004",    # logging uses fstring
+    "ISC001",
     "PD011",   # pandas-use-of-dot-values
     "PERF203", # try-except-in-loop
     "PLR",     # pylint-refactor
@@ -179,10 +182,10 @@ lint.ignore = [
     "PTH",     # prefer Pathlib to os.path
     "RUF013",  # implicit-optional
     "S324",    # use of insecure hash function
+    "S507",    # paramiko auto trust
     "SLF",     # private member accessed outside class
     "TD",      # TODOs
     "TRY003",  # long message outside exception class
-    "S507",    # paramiko auto trust
 ]
 lint.pydocstyle.convention = "numpy"
 lint.isort.known-first-party = ["atomate2"]

src/atomate2/common/flows/elastic.py

@@ -109,6 +109,7 @@ def make(
             if self.prev_calc_dir_argname is not None:
                 bulk_kwargs[self.prev_calc_dir_argname] = prev_dir
             bulk = self.bulk_relax_maker.make(structure, **bulk_kwargs)
+            bulk.update_config({"manager_config": {"_fworker": "gpu_fworker"}}) #TODO remove this line
             jobs.append(bulk)
             structure = bulk.output.structure
             prev_dir = bulk.output.dir_name

src/atomate2/common/jobs/elastic.py

@@ -146,6 +146,7 @@ def run_elastic_deformations(
             elastic_job_kwargs[prev_dir_argname] = prev_dir
         # create the job
         relax_job = elastic_relax_maker.make(deformed_structure, **elastic_job_kwargs)
+        relax_job.update_config({"manager_config": {"_fworker": "gpu_reg_fworker"}}) #TODO remove this line
         relax_job.append_name(f" {idx + 1}/{len(deformations)}")
         relaxations.append(relax_job)