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Add OutcarCollectError and catch it in Vasp.collect #1394

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merged 3 commits into from
May 24, 2024
Merged

Add OutcarCollectError and catch it in Vasp.collect #1394

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884f00f
Add OutcarCollectError and catch it in Vasp.collect
pmrv Apr 19, 2024
508ff14
Format black
pyiron-runner Apr 19, 2024
fe1f9d2
Add tests
pmrv May 24, 2024
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10 changes: 7 additions & 3 deletions pyiron_atomistics/vasp/base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -23,7 +23,7 @@
dict_group_to_hdf,
)
from pyiron_base import state, GenericParameters, deprecate
from pyiron_atomistics.vasp.parser.outcar import Outcar
from pyiron_atomistics.vasp.parser.outcar import Outcar, OutcarCollectError
from pyiron_atomistics.vasp.parser.oszicar import Oszicar
from pyiron_atomistics.vasp.procar import Procar
from pyiron_atomistics.vasp.structure import read_atoms, write_poscar, vasp_sorter
Expand Down Expand Up @@ -2003,8 +2003,12 @@ def collect(self, directory=os.getcwd(), sorted_indices=None):
if "OSZICAR" in files_present:
self.oszicar.from_file(filename=posixpath.join(directory, "OSZICAR"))
if "OUTCAR" in files_present:
self.outcar.from_file(filename=posixpath.join(directory, "OUTCAR"))
outcar_working = True
try:
self.outcar.from_file(filename=posixpath.join(directory, "OUTCAR"))
outcar_working = True
except OutcarCollectError as e:
state.logger.warning(f"OUTCAR present, but could not be parsed: {e}!")
outcar_working = False
if "vasprun.xml" in files_present:
try:
with warnings.catch_warnings(record=True) as w:
Expand Down
5 changes: 4 additions & 1 deletion pyiron_atomistics/vasp/parser/outcar.py
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Original file line number Diff line number Diff line change
Expand Up @@ -23,6 +23,9 @@
scipy.constants.physical_constants["joule-electron volt relationship"][0] / 1e22
)

# derives from ValueError, because that was the exception previously raised
class OutcarCollectError(ValueError):
pass

class Outcar(object):
"""
Expand Down Expand Up @@ -934,7 +937,7 @@ def get_number_of_atoms(filename="OUTCAR", lines=None):
if len(trigger_indices) != 0:
return int(lines[trigger_indices[0]].split(ions_trigger)[-1])
else:
raise ValueError()
raise OutcarCollectError("Failed to read number of atoms, can't find NIONS!")

@staticmethod
def get_band_properties(filename="OUTCAR", lines=None):
Expand Down
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