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Aims profile update #313

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merged 26 commits into from
Jun 14, 2024
Merged

Aims profile update #313

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35246d6
update constructing aims profile if command or species dir are given
gelzinyte Jun 4, 2024
4853594
fix typos
gelzinyte Jun 4, 2024
0dcc924
"profile" can also be provided among kwargs, no overwritting
gelzinyte Jun 4, 2024
a1f22d8
typo in variable name
gelzinyte Jun 4, 2024
955bb92
typos
gelzinyte Jun 5, 2024
084861d
resotre util function that is used by other calculators than aims
gelzinyte Jun 5, 2024
ffd4b36
trial asev3.23 test and dropping modification of ase keywords
gelzinyte Jun 5, 2024
72f9777
update aims tests to work with ase's config file
gelzinyte Jun 10, 2024
9af635b
add xfails until qe is upated
gelzinyte Jun 10, 2024
499e593
update CI tests to use latest pip ase version
gelzinyte Jun 10, 2024
0637dcd
bug fixes in unit tests
gelzinyte Jun 10, 2024
bd28478
partial docs update
gelzinyte Jun 10, 2024
a8e08f9
finish doc updates
gelzinyte Jun 10, 2024
43962cc
undo removing ace fitting docs
gelzinyte Jun 10, 2024
5d379ec
debug github CI
gelzinyte Jun 10, 2024
8615ed8
docs typos
gelzinyte Jun 11, 2024
7dcd9fb
specify ase version for CI
gelzinyte Jun 11, 2024
736a943
specify a dummy aims command directly, not via an ase configuration
gelzinyte Jun 11, 2024
8caa60f
move wst test to a subdirectory
gelzinyte Jun 12, 2024
6f5a235
change my mind about the name
gelzinyte Jun 12, 2024
2ed00fc
more specific name to the test configuration
gelzinyte Jun 12, 2024
7a62831
rename/move local test scripts
gelzinyte Jun 12, 2024
c730f0c
remove imported unused warnings
gelzinyte Jun 13, 2024
699172e
update ase version and docs
gelzinyte Jun 14, 2024
3728749
Tweak text on wfl-ase version compatibility in README and top level d…
bernstei Jun 14, 2024
c185f6d
typos
gelzinyte Jun 14, 2024
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -8,7 +8,7 @@ The main functions of Workflow is to efficiently parallelise operations over a s

For examples and more information see [documentation](https://libatoms.github.io/workflow/)

`wfl` its dependendensies may be installed vi `pip install wfl`.
`wfl` and its dependendensies may be installed via `pip install wfl`.
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NOTE: (as of 14 June 2024) `wfl` is only tested against the latest ASE pip release, currently v3.23.0.
For the time being, v3.22.1 is the mininum version listed as a (pip) prerequisite of `wfl`, because
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