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Vasp constrained dynamics #552

Merged
merged 24 commits into from
May 20, 2020
Merged

Vasp constrained dynamics #552

merged 24 commits into from
May 20, 2020

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sudarsan-surendralal
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A separate module derived from Vasp is created to run constrained MD, slow growth MD, and metadynamics in VASP.

@sudarsan-surendralal sudarsan-surendralal changed the title Vasp constrained duynamcis Vasp constrained dynamcis Mar 11, 2020
@sudarsan-surendralal sudarsan-surendralal changed the title Vasp constrained dynamcis Vasp constrained dynamics Mar 11, 2020
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coveralls commented Mar 12, 2020 •
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Pull Request Test Coverage Report for Build 4648

  • 114 of 180 (63.33%) changed or added relevant lines in 4 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.3%) to 57.698%
Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron/vasp/report.py 13 25 52.0%
pyiron/vasp/metadyn.py 96 150 64.0%
Totals Coverage Status
Change from base Build 4642: 0.3%
Covered Lines: 12176
Relevant Lines: 21103
💛 - Coveralls

jan-janssen
jan-janssen approved these changes May 6, 2020
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Looks good to me.

@jan-janssen jan-janssen added the enhancement Category: New feature or request label May 6, 2020
jan-janssen
jan-janssen requested changes May 19, 2020
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Duplicate function in GenericParameters

jan-janssen
jan-janssen approved these changes May 20, 2020
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Looks good to me

@jan-janssen
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@sudarsan-surendralal you can merge it now.

@sudarsan-surendralal
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Cool! Let me quickly add a little testing!

@sudarsan-surendralal sudarsan-surendralal merged commit 31e12d8 into master May 20, 2020
@jan-janssen jan-janssen deleted the vasp_metadynamics branch May 20, 2020 08:35
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@jan-janssen jan-janssen jan-janssen approved these changes

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