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parse ediel_sol from OUTCAR #1465

Merged
merged 6 commits into from
Jun 26, 2024
Merged

parse ediel_sol from OUTCAR #1465

merged 6 commits into from
Jun 26, 2024

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jyang2009
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This is a minor change of the vasp parser to be able to parse the E_diel_sol in OUTCAR, which is the dielectric solvation energy.

pmrv
pmrv approved these changes Jun 25, 2024
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Looks good to me.

@jan-janssen jan-janssen added the format_black reformat the code using the black standard label Jun 26, 2024
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coveralls commented Jun 26, 2024 •
edited
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Pull Request Test Coverage Report for Build 9679068918

Details

  • 9 of 9 (100.0%) changed or added relevant lines in 2 files are covered.
  • 18 unchanged lines in 1 file lost coverage.
  • Overall coverage increased (+0.02%) to 71.067%
Files with Coverage Reduction New Missed Lines %
pyiron_atomistics/vasp/parser/outcar.py 18 91.68%
Totals Coverage Status
Change from base Build 9677785957: 0.02%
Covered Lines: 10687
Relevant Lines: 15038
💛 - Coveralls

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coveralls commented Jun 26, 2024 •
edited
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Pull Request Test Coverage Report for Build 9679144079

Details

  • 9 of 9 (100.0%) changed or added relevant lines in 2 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.02%) to 71.067%
Totals Coverage Status
Change from base Build 9677785957: 0.02%
Covered Lines: 10687
Relevant Lines: 15038
💛 - Coveralls

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coveralls commented Jun 26, 2024 •
edited
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Pull Request Test Coverage Report for Build 9681001343

Details

  • 9 of 9 (100.0%) changed or added relevant lines in 2 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.02%) to 71.067%
Totals Coverage Status
Change from base Build 9677785957: 0.02%
Covered Lines: 10687
Relevant Lines: 15038
💛 - Coveralls

@jan-janssen jan-janssen merged commit a0a3318 into main Jun 26, 2024
24 checks passed
@jan-janssen jan-janssen deleted the solvation_energy branch June 26, 2024 14:17
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@pmrv pmrv pmrv approved these changes

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@jyang2009 @coveralls @pmrv @jan-janssen @pyiron-runner