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Actually use the new function in the convergence checks
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2 files changed

+22
-1
lines changed

2 files changed

+22
-1
lines changed

pyiron_atomistics/sphinx/base.py

Lines changed: 9 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1379,8 +1379,16 @@ def collect_output(self, force_update=False):
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def convergence_check(self):
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"""
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Checks if job has converged according to given cutoffs.
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Checks for electronic and ionic convergence according to the user specified tolerance
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Returns:
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bool: True if converged
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"""
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# Checks if sufficient empty states are present
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if not self.nbands_convergence_check():
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return False
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if (
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self._generic_input["calc_mode"] == "minimize"
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and self._output_parser._parse_dict["scf_convergence"][-1]

pyiron_atomistics/vasp/base.py

Lines changed: 13 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -404,6 +404,19 @@ def collect_output(self):
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)
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def convergence_check(self):
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"""
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Checks for electronic and ionic convergence according to the user specified tolerance
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Returns:
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bool: True if converged
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"""
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# Checks if sufficient empty states are present
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if not self.nbands_convergence_check():
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return False
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if not self.nbands_convergence_check():
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return False
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if "IBRION" in self["input/incar/data_dict"]["Parameter"]:
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ind = self["input/incar/data_dict"]["Parameter"].index("IBRION")
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ibrion = int(self["input/incar/data_dict"]["Value"][ind])

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