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Murnaghan: Round children names #1121

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Murnaghan: Round children names #1121

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30 changes: 21 additions & 9 deletions pyiron_atomistics/atomistics/master/murnaghan.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,7 @@
from pyiron_atomistics.atomistics.master.parallel import AtomisticParallelMaster
from pyiron_atomistics.atomistics.structure.atoms import Atoms, ase_to_pyiron
from pyiron_base import JobGenerator
from pyiron_base.jobs.job.util import _get_safe_job_name

__author__ = "Joerg Neugebauer, Jan Janssen"
__copyright__ = (
Expand Down Expand Up @@ -79,6 +80,16 @@ def publication(self):


class MurnaghanJobGenerator(JobGenerator):
def _get_strains(self):
strains = self._master.input.get("strains")
if strains is None:
strains = np.linspace(
-self._master.input["vol_range"],
self._master.input["vol_range"],
int(self._master.input["num_points"]),
)
return strains

@property
def parameter_list(self):
"""
Expand All @@ -87,22 +98,23 @@ def parameter_list(self):
(list)
"""
parameter_lst = []
strains = self._master.input.get("strains")
if strains is None:
strains = np.linspace(
-self._master.input["vol_range"],
self._master.input["vol_range"],
int(self._master.input["num_points"]),
)
for strain in strains:
for strain in self._get_strains():
basis = _strain_axes(
self._master.structure, self._master.input["axes"], strain
)
parameter_lst.append([1 + np.round(strain, 7), basis])
return parameter_lst

def job_name(self, parameter):
return "{}_{}".format(self._master.job_name, parameter[0]).replace(".", "_")
# writing the strain to float precision can blow up the job name of the
# children; so figure out how much we really need here
# find the smallest change in strain
delta = np.min(np.abs(np.diff(self._get_strains())))
# we need at most log(delta) decimal places to give unique children
# names; if delta >= 1, rounding to 0 is sufficient
ndigits = max(-int(np.floor(np.log10(delta))), 0)
return _get_safe_job_name((self._master.job_name, parameter[0]),
ndigits=ndigits)

def modify_job(self, job, parameter):
job.structure = parameter[1]
Expand Down
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