Merge pull request #778 from MichaelWolloch/MaxForceHandler_and_R2SCAN_FIX

Max force handler and r2scan fixes

Author: Zhuoying

.github/workflows/test.yml

@@ -38,7 +38,6 @@ jobs:
 
       - name: Install dependencies
         run: |
-          pip install -r requirements-ci.txt
           pip install .[complete]
 
       - name: pytest

atomate/vasp/config.py

@@ -18,9 +18,6 @@
 # the initial relaxation of a structure optimization for faster performance
 HALF_KPOINTS_FIRST_RELAX = False
 
-# maximum force allowed on atom for successful structure optimization
-RELAX_MAX_FORCE = 0.25
-
 # this is a three-way toggle on what to do if your job looks OK,
 # but is actually unconverged (either electronic or ionic).
 # True -> mark job as COMPLETED, but defuse children.

atomate/vasp/firetasks/run_calc.py

@@ -14,7 +14,6 @@
     FrozenJobErrorHandler,
     IncorrectSmearingHandler,
     LargeSigmaHandler,
-    MaxForceErrorHandler,
     MeshSymmetryErrorHandler,
     NonConvergingErrorHandler,
     PositiveEnergyErrorHandler,
@@ -81,8 +80,6 @@ class RunVaspCustodian(FiretaskBase):
         handler_group: (str | list[ErrorHandler]) - group of handlers to use. See handler_groups dict in the code or
             the groups and complete list of handlers in each group. Alternatively, you can
             specify a list of ErrorHandler objects.
-        max_force_threshold: (float) - if >0, adds MaxForceErrorHandler. Not recommended for
-            nscf runs.
         scratch_dir: (str) - if specified, uses this directory as the root scratch dir.
             Supports env_chk.
         gzip_output: (bool) - gzip output (default=T)
@@ -100,7 +97,6 @@ class RunVaspCustodian(FiretaskBase):
     optional_params = [
         "job_type",
         "handler_group",
-        "max_force_threshold",
         "scratch_dir",
         "gzip_output",
         "max_errors",
@@ -267,11 +263,6 @@ def run_task(self, fw_spec):
         else:
             handlers = handler_group
 
-        if self.get("max_force_threshold"):
-            handlers.append(
-                MaxForceErrorHandler(max_force_threshold=self["max_force_threshold"])
-            )
-
         if self.get("wall_time"):
             handlers.append(WalltimeHandler(wall_time=self["wall_time"]))
 

atomate/vasp/fireworks/core.py

@@ -27,7 +27,6 @@
 from atomate.vasp.config import (
     DB_FILE,
     HALF_KPOINTS_FIRST_RELAX,
-    RELAX_MAX_FORCE,
     VASP_CMD,
     VDW_KERNEL_DIR,
 )
@@ -65,7 +64,6 @@ def __init__(
         db_file=DB_FILE,
         force_gamma=True,
         job_type="double_relaxation_run",
-        max_force_threshold=RELAX_MAX_FORCE,
         auto_npar=">>auto_npar<<",
         half_kpts_first_relax=HALF_KPOINTS_FIRST_RELAX,
         parents=None,
@@ -86,7 +84,6 @@ def __init__(
             db_file (str): Path to file specifying db credentials to place output parsing.
             force_gamma (bool): Force gamma centered kpoint generation
             job_type (str): custodian job type (default "double_relaxation_run")
-            max_force_threshold (float): max force on a site allowed at end; otherwise, reject job
             auto_npar (bool or str): whether to set auto_npar. defaults to env_chk: ">>auto_npar<<"
             half_kpts_first_relax (bool): whether to use half the kpoints for the first relaxation
             parents ([Firework]): Parents of this particular Firework.
@@ -111,7 +108,6 @@ def __init__(
             RunVaspCustodian(
                 vasp_cmd=vasp_cmd,
                 job_type=job_type,
-                max_force_threshold=max_force_threshold,
                 ediffg=ediffg,
                 auto_npar=auto_npar,
                 half_kpts_first_relax=half_kpts_first_relax,
@@ -243,7 +239,7 @@ def __init__(
 
                 # Enable vdW for the SCAN step
                 settings["_set"]["LUSE_VDW"] = True
-                settings["_set"]["BPARAM"] = 15.7
+                settings["_set"]["BPARAM"] = 11.95
 
             t.append(ModifyIncar(incar_dictmod=settings))
 
@@ -266,7 +262,7 @@ def __init__(
             # Disable vdW for the precondition step
             if vasp_input_set_params.get("vdw"):
                 pre_opt_settings.update({"_unset": {"LUSE_VDW": True,
-                                                    "BPARAM": 15.7,
+                                                    "BPARAM": 11.95,
                                                     "METAGGA": metagga_type}})
 
             t.append(ModifyIncar(incar_dictmod=pre_opt_settings))

atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR

@@ -17,7 +17,7 @@ LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
 LUSE_VDW = True
-BPARAM = 15.7
+BPARAM = 11.95
 LVTOT = True
 LWAVE = False
 MAGMOM = 2*0.6

atomate/vasp/vasp_config.py

@@ -12,7 +12,6 @@
     LOBSTER_CMD,
     LOBSTERINPUT_FILES,
     LOBSTEROUTPUT_FILES,
-    RELAX_MAX_FORCE,
     SCRATCH_DIR,
     SMALLGAP_KPOINT_MULTIPLY,
     STABILITY_CHECK,

atomate/vasp/workflows/base/magnetism.py

@@ -315,7 +315,6 @@ def _add_metadata(structure):
                             vasp_input_set=vis,
                             vasp_cmd=c["VASP_CMD"],
                             db_file=c["DB_FILE"],
-                            max_force_threshold=0.05,
                             half_kpts_first_relax=False,
                             name=name + " optimize",
                         )

requirements-ci.txt

@@ -23,34 +23,39 @@
         },
         zip_safe=False,
         install_requires=[
-            "custodian>=2019.8.24",
+            "custodian>=2023.7.22",
             "FireWorks>=2.0.3",
-            "maggma>=0.44.0",
-            "monty>=2.0.6",
+            "maggma>=0.51.25",
+            "monty>=2023.5.8",
             "networkx",
             "numpy",
             "pandas",
             "paramiko",
-            "pydash>=4.1.0",
-            "pymatgen-analysis-diffusion",
-            "pymatgen-analysis-defects>=2022.9.14",
-            "pymatgen",
+            "pydash>=7.0.6",
+            "pymatgen-analysis-diffusion>=2022.7.21",
+            "pymatgen-analysis-defects>=2023.7.24",
+            "pymatgen>=2023.7.20",
             "pymongo",
             "pyyaml>=5.1.2",
             "ruamel.yaml",
             "scipy",
-            "tqdm>=4.7.4",
+            "tqdm>=4.65.0",
         ],
         extras_require={
             "plotting": ["matplotlib>=1.5.2"],
             "phonons": ["phonopy>=1.10.8"],
-            "qchem": ["openbabel"],
+            "qchem": ["openbabel-wheel"],
             "defects": ["pymatgen-analysis-defects"],
             "complete": [
                 "matplotlib>=1.5.2",
                 "phonopy>=1.10.8",
-                "openbabel",
-                "pymatgen-analysis-defects",
+                "openbabel-wheel",
+                "boto3>=1.28.15",
+                "Flask>=2.3.2",
+                "coverage>=7.2.7",
+                "moto>=4.1.14",
+                "pytest-cov>=4.1.0",
+                "pytest>=7.4.0",
             ],
         },
         classifiers=[