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Refactor(abacus): return None but not raise error when energy can not be found in scf #402

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merged 6 commits into from
Dec 22, 2022
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Refactor(abacus): return None but not raise error when energy can not be found in scf #402

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9c95bd9
fix: fix the judgement of convergence in abacus/scf
pxlxingliang Sep 30, 2022
5af6746
fix INPUT.fail
pxlxingliang Sep 30, 2022
30fb361
Merge branch 'devel' of github.com:deepmodeling/dpdata into devel
pxlxingliang Oct 26, 2022
2dd4e8f
Merge branch 'devel' of github.com:deepmodeling/dpdata into devel
pxlxingliang Dec 13, 2022
25ccb52
Merge branch 'devel' of github.com:deepmodeling/dpdata into devel
pxlxingliang Dec 15, 2022
b7aa949
Refactor(abacus): return None but not raise error when energy can not…
pxlxingliang Dec 22, 2022
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2 changes: 1 addition & 1 deletion dpdata/abacus/scf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,7 @@ def get_energy(outlines):
Etot = float(line.split()[1]) # in eV
break
if not Etot:
raise RuntimeError("Final total energy cannot be found in output. Unknown problem.")
return Etot,False
for line in outlines:
if "convergence has NOT been achieved!" in line:
return Etot,False
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