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Fixes outcar parsing for VASP >6.1.0 #864

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Nov 11, 2022
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Fixes outcar parsing for VASP >6.1.0 #864

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15 changes: 14 additions & 1 deletion pyiron_atomistics/vasp/outcar.py
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Original file line number Diff line number Diff line change
Expand Up @@ -74,6 +74,8 @@ def from_file(self, filename="OUTCAR"):
system_time = self.get_system_time(filename=filename, lines=lines)
elapsed_time = self.get_elapsed_time(filename=filename, lines=lines)
memory_used = self.get_memory_used(filename=filename, lines=lines)
vasp_version = self.get_vasp_version(filename=filename, lines=lines)

try:
(
irreducible_kpoints,
Expand All @@ -89,7 +91,7 @@ def from_file(self, filename="OUTCAR"):
filename=filename, lines=lines
)
broyden_mixing = self.get_broyden_mixing_mesh(filename=filename, lines=lines)

self.parse_dict["vasp_version"] = vasp_version
self.parse_dict["energies"] = energies
self.parse_dict["energies_int"] = energies_int
self.parse_dict["energies_zero"] = energies_zero
Expand Down Expand Up @@ -177,6 +179,9 @@ def from_hdf(self, hdf, group_name="outcar"):
for key in hdf5_output.list_nodes():
self.parse_dict[key] = hdf5_output[key]

def get_vasp_version(self, filename="OUTCAR", lines=None):
return lines[0].lstrip().split(sep=" ")[0]

def get_positions_and_forces(self, filename="OUTCAR", lines=None, n_atoms=None):
"""
Gets the forces and positions for every ionic step from the OUTCAR file
Expand Down Expand Up @@ -952,6 +957,14 @@ def get_band_properties(filename="OUTCAR", lines=None):
is_spin_polarized = True
for line in lines_new[ind + 1 :]:
data = line.strip().split()
# This if "Fermi" bypass needs to exist because of VASP changing it's OUTCAR format after 6.1.0
# In all versions prior, searching "Fermi" will only yield 2 mentions in the OUTCAR
# In the new versions, a Fermi energy is printed immediately after each spin-component k-point text block:
# i.e. Fermi energy: XXXXX
# This breaks the (old) parser, and thus this bypass is necessary to skip this last line at each spin component block
# Ugly and hacky, but parsing the OUTCAR is a ugly and hacky endeavour in general
if "Fermi" in data:
continue
if len(data) != 3:
break
band_data.append([float(d) for d in data[1:]])
Expand Down