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fix for vasp interactive
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jan-janssen committed Feb 22, 2019
1 parent 1a63289 commit f2d6e66
Showing 1 changed file with 4 additions and 14 deletions.
18 changes: 4 additions & 14 deletions pyiron/vasp/interactive.py
Original file line number Diff line number Diff line change
Expand Up @@ -74,7 +74,7 @@ def interactive_close(self):
self._logger.warn('VASP calculation exited before interactive_close() - already converged?')
for key in self.interactive_cache.keys():
if isinstance(self.interactive_cache[key], list):
self.interactive_cache[key] = self.interactive_cache[key][:-2]
self.interactive_cache[key] = self.interactive_cache[key]
super(VaspInteractive, self).interactive_close()
self.status.collect = True
self._output_parser = Output()
Expand Down Expand Up @@ -268,16 +268,10 @@ def to_hdf(self, hdf):
with hdf.open("generic") as hdf_go:
# hdf_go["description"] = self.description
for key, val in self.log_dict.items():
if isinstance(val, list) or isinstance(val, np.ndarray):
hdf_go[key] = val[:-1]
else:
hdf_go[key] = val
hdf_go[key] = val
with hdf_go.open("dft") as hdf_dft:
for key, val in self.dft_log_dict.items():
if isinstance(val, list) or isinstance(val, np.ndarray):
hdf_dft[key] = val[:-1]
else:
hdf_dft[key] = val
hdf_dft[key] = val
if self.bands.eigenvalue_matrix is not None:
self.bands.to_hdf(hdf_dft, "bands")

Expand All @@ -302,9 +296,5 @@ def to_hdf(self, hdf):
"""
with hdf.open("dft") as hdf_dft:
# hdf_go["description"] = self.description
for key, val in self.log_dict.items():
if isinstance(val, list) or isinstance(val, np.ndarray):
hdf_dft[key] = val[:-1]
else:
hdf_dft[key] = val
hdf_dft[key] = val

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