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Add gpaw#1

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lancekavalsky wants to merge 47 commits intodevelopaced-differentiate/dft-input-gen:developfrom add-gpawaced-differentiate/dft-input-gen:add-gpawCopy head branch name to clipboard

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Commits on Dec 8, 2020

• Adding pypi deployment

  maxhutch

  committed
  474b1a8

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• Bump version to test pypi

  maxhutch

  committed
  e20632f

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• Working, so switching to a normal version bump.

  maxhutch

  committed
  388f709

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• read release version from package version

  hegdevinayi

  committed
  87ec542

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• fix missing refactor to dftinputgen in MANIFEST

  hegdevinayi

  committed
  7174eea

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• Merge pull request CitrineInformatics#5 from CitrineInformatics/admin/deploy-pypi

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  hegdevinayi

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• ask setuptools to include data files

  hegdevinayi

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• version bump

  hegdevinayi

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• Merge pull request CitrineInformatics#6 from CitrineInformatics/hotfix/add-datafiles

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  hegdevinayi

  authored
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• adds gpaw

  lancekavalsky

  committed
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Commits on Dec 15, 2020

• Fix typos base_recipe -> calculation_presets and dftinpgen -> dftinputgen

  lancekavalsky

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  e62b7a0

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• fix import typo

  lancekavalsky

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• Start updating gpaw syntax to match qe

  lancekavalsky

  committed
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• Reformat with black

  lancekavalsky

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Commits on Dec 17, 2020

• Adds allowing gpaw input file name to write to

  lancekavalsky

  committed
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• fixes merge conflicts

  lancekavalsky

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  957b4e6

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• Start adding gpaw tests

  lancekavalsky

  committed
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• Updates MANIFEST.in to include gpaw

  lancekavalsky

  committed
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• reformatting

  lancekavalsky

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Commits on Dec 18, 2020

• Adds bulk_opt_hcp settings test

  lancekavalsky

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Commits on Dec 22, 2020

• fixes indentation of bulk_opt function definition in script

  lancekavalsky

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• Adds line to exclude from black formatting

  lancekavalsky

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• rename test bulk_opt script

  lancekavalsky

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• adds tests for more calculation presets and scripts as strings

  lancekavalsky

  committed
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• if no settings found will return empty calc object that will use gpaw defaults (ie. slab.calc = GPAW())

  lancekavalsky

  committed
  3810d76

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• Fixes typo that prevented updating settings. Adds additional tests

  lancekavalsky

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• rename preset relax -> surface_relax

  lancekavalsky

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Commits on Dec 23, 2020

• structure filename for the written gpaw script can now be specified

  lancekavalsky

  committed
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Commits on Jan 2, 2021

• Adds docstring for gpaw class

  lancekavalsky

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Commits on Jan 4, 2021

• Updates function for optimizing bulk hcp structures

  lancekavalsky

  committed
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• calc_obj_as_str -> calculator_object_as_str

  lancekavalsky

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• Adds ability to write gpaw restart files

  lancekavalsky

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• Removes Fraction dependence in written bulk_opt function

  lancekavalsky

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• Removes unused imports

  lancekavalsky

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Commits on Jan 6, 2021

• Fixes docstring for gpaw class

  lancekavalsky

  committed
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• Adds gpaw documentation

  lancekavalsky

  committed
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Commits on Jan 8, 2021

• Reformats according to PEP8

  lancekavalsky

  committed
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Commits on Aug 30, 2021

• new script fmt to read restart files automatically

  lancekavalsky

  committed
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Commits on Oct 18, 2021

• various fixes

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  lancekavalsky

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Commits on Oct 20, 2021

• add gpaw cli

  lancekavalsky

  committed
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Commits on Oct 21, 2021

• add surface adsorbate vibrations calcs

  lancekavalsky

  committed
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• tests for gpaw cli, add from_scratch to gpaw cli

  lancekavalsky

  committed
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Commits on Oct 26, 2021

• specify txt output

  lancekavalsky

  committed
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• fix txt output in cli test

  lancekavalsky

  committed
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• fix restart logic in case of empty output traj

  lancekavalsky

  committed
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Commits on Oct 29, 2021

• update readme to include gpaw

  lancekavalsky

  committed
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Commits on Jul 25, 2023

• line break before operator allowed per pep-8

  hegdevinayi

  committed
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