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Add gpaw #1

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@lancekavalsky lancekavalsky commented Jan 4, 2021

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maxhutch and others added 30 commits December 7, 2020 22:16
@maxhutch
Adding pypi deployment
474b1a8
@maxhutch
Bump version to test pypi
e20632f
@maxhutch
Working, so switching to a normal version bump.
388f709
@hegdevinayi
read release version from package version
87ec542
@hegdevinayi
fix missing refactor to dftinputgen in MANIFEST
7174eea
@hegdevinayi
Merge pull request CitrineInformatics#5 from CitrineInformatics/admin…
ea1c7de 
…/deploy-pypi

Deploys the package to PyPI after a version bump. Fixes bug related to missing data files in the MANIFEST after refactoring to `dftinputgen`.
@hegdevinayi
ask setuptools to include data files
d825a27
@hegdevinayi
version bump
7ac84da
@hegdevinayi
Merge pull request CitrineInformatics#6 from CitrineInformatics/hotfi…
14bee32 
…x/add-datafiles

Hotfix: add datafiles to distribution
@lancekavalsky
adds gpaw
2a12777
@lancekavalsky
Fix typos base_recipe -> calculation_presets and dftinpgen -> dftinpu…
e62b7a0 
…tgen
@lancekavalsky
fix import typo
ca21406
@lancekavalsky
Start updating gpaw syntax to match qe
03d7759
@lancekavalsky
Reformat with black
60ed5df
@lancekavalsky
Adds allowing gpaw input file name to write to
41a9864
@lancekavalsky
fixes merge conflicts
957b4e6
@lancekavalsky
Start adding gpaw tests
c679973
@lancekavalsky
Updates MANIFEST.in to include gpaw
ea301a9
@lancekavalsky
reformatting
d25d7a6
@lancekavalsky
Adds bulk_opt_hcp settings test
503eed8
@lancekavalsky
fixes indentation of bulk_opt function definition in script
8eb89d6
@lancekavalsky
Adds line to exclude from black formatting
51f348a
@lancekavalsky
rename test bulk_opt script
f71ee59
@lancekavalsky
adds tests for more calculation presets and scripts as strings
8adf43d
@lancekavalsky
if no settings found will return empty calc object that will use gpaw…
3810d76 
… defaults (ie. slab.calc = GPAW())
@lancekavalsky
Fixes typo that prevented updating settings. Adds additional tests
dc1ee55
@lancekavalsky
rename preset relax -> surface_relax
02dcc2d
@lancekavalsky
structure filename for the written gpaw script can now be specified
ad9314b
@lancekavalsky
Adds docstring for gpaw class
c9cf8b7
@lancekavalsky
Updates function for optimizing bulk hcp structures
c090043
@lancekavalsky lancekavalsky marked this pull request as ready for review January 6, 2021 19:38
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lancekavalsky commented Jan 28, 2021 •
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@hegdevinayi Instead of having set GPAW functions for the scripts (bulk_opt, relax, etc..), do you think it would make sense to take a similar approach as to the calculator settings where there are presets, but the user can also provide their own custom GPAW function as well? Might be one way to make things more generalizable

@lancekavalsky lancekavalsky marked this pull request as draft June 17, 2021 14:21
@lancekavalsky lancekavalsky marked this pull request as ready for review October 29, 2021 17:57
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@lancekavalsky @maxhutch @hegdevinayi