Create different instances of ASE calculator before running NEB

abinit · Feb 2, 2024 · 5b10ecc · 5b10ecc
1 parent 3c6fed8
commit 5b10ecc
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Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/abipy/ml/aseml.py b/abipy/ml/aseml.py
@@ -1451,7 +1451,8 @@ def get_calculator(self, with_delta: bool = True, reset: bool = False) -> Calcul
  with_delta: False if the calculator should not include delta corrections.
  reset: True if the internal cache for the model should be reset.
  """
- if reset: self.reset()
+ #if reset: self.reset()
+ self.reset()
 
  if self.nn_type == "m3gnet":
  # m3gnet legacy version.
@@ -2282,10 +2283,9 @@ def run(self) -> None:
  workdir = self.workdir
 
  results = []
- calc = CalcBuilder(self.nn_name).get_calculator()
  for ind, atoms in enumerate(self.atoms_list):
  write_vasp(self.workdir / f"IND_{ind}_POSCAR", atoms, label=None)
- atoms.calc = calc
+ atoms.calc = CalcBuilder(self.nn_name).get_calculator()
  results.append(AseResults.from_atoms(atoms))
 
  write_vasp_xdatcar(self.workdir / "XDATCAR", self.atoms_list,

diff --git a/abipy/ml/relax_scanner.py b/abipy/ml/relax_scanner.py
@@ -338,15 +338,15 @@ def main():
  ediff_tol, dist_tol = (0, 1e-3), (0.5, 3.5) # For ranges.
 
  # Find pairs and save them to file
- rsa.pairs_enediff_dist(ediff_tol, dist_tol, neb_method=None)
+ rsa.pairs_enediff_dist(ediff_tol, dist_tol, neb_method=None, nprocs=-1)
 
  # Find pairs and compute static transition path.
  # NO NEB HERE, just linear interpolation between final and end points
  # followed by total energy calculations.
- #rsa.pairs_enediff_dist(ediff_tol, dist_tol, neb_method="static")
+ #rsa.pairs_enediff_dist(ediff_tol, dist_tol, neb_method="static", nprocs=-1)
 
  # Find pairs and compute transition path with NEB.
- #rsa.pairs_enediff_dist(ediff_tol, dist_tol, neb_method="aseneb")
+ #rsa.pairs_enediff_dist(ediff_tol, dist_tol, neb_method="aseneb", nprocs=-1)
 """).add_main()
 
  ntasks = self.nx * self.ny * self.nz
@@ -634,7 +634,7 @@ def run_pair(self, pair: Pair, neb_method="static", nimages=14, climb=False) ->
  directory.mkdir()
  atoms = initial_atoms if ip == 0 else final_atoms
  write_vasp(directory / "POSCAR", atoms, label=None)
- shutil.copyfile(self.jobsh_path, directory / "job.sh")
+ #shutil.copyfile(self.jobsh_path, directory / "job.sh")
  (directory / "INCAR").symlink_to(self.incar_path)
  (directory / "KPOINTS").symlink_to(self.kpoints_path)
  (directory / "POTCAR").symlink_to(self.potcar_path)