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update workflows and environments #77

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wants to merge 26 commits into from
Closed

update workflows and environments #77

wants to merge 26 commits into from

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YAY-C
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@YAY-C YAY-C commented Dec 20, 2024 •
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closes #67

  • update actions/cache version to v4
  • update environments YAML file (with numpy >= 1.23 < 2.0.0)
  • create minimal YAML env-file for cross-platform compatibility
  • switch to Miniforge

YAY-C added 25 commits June 30, 2024 18:40
@YAY-C
Fixed printlevel parameter and missing case
a5c60c5
@YAY-C
Dirty fix for open-shell evaluation (closes #71)
f30deb8
@YAY-C
fixed is-statement for numpy.ndarrays
94d2d43
@YAY-C
Added srcdir kwarg for xyz-lists
5e2e26f
@YAY-C
Add test for list of xyz-files and add test-data
74f729a
@YAY-C
Fix flattening of atom symbols
9bb37c2
@YAY-C
Add srcdir argument to single representation loading
5d46fa2
@YAY-C
Fix only-z argument passing and fixed dimensions for all_atoms
ead08aa
@YAY-C
remove unnecessary squeeze()
ca8b08b
@YAY-C
Merge branch 'master' into small-fixes
80b18b4
@YAY-C
spin/charge loader for .txt file only
049ddb1 
with `None` type converter
@YAY-C
missing charge/spin test txt-file
69f67f7
@YAY-C
removed spin ARG in bond()
96f05f2 
- alpha/beta split is purely defined by `omods` ARG (evaluated in
`get_repr()`)
@YAY-C
fixed spin evaluation and output-filename
e3a951d
@YAY-C
add closed-shell rep test and fixed test_ecp
8a4afbb
@YAY-C
should fix GH-checks
878ef50
@YAY-C
re-fix yml env
ccee36e
@YAY-C
fix default species determination (now on-the-fly)
2d65da9
@YAY-C
try another fix
f12b9aa
@YAY-C
updated nupmy version and exported new conda env
b7da960
@YAY-C
final fix (I swear to GOD)
e1c9cca
@YAY-C
pip-minimized environment
806d70f
@YAY-C
minimal cross-platform environment
627d245
@YAY-C
testing workflow with pip-minimal env
412f3d0
@YAY-C
removed package to generate env-file (yml)
36639a7
@YAY-C YAY-C self-assigned this Dec 20, 2024
@YAY-C YAY-C changed the title update workflows and environments (closes #67) update workflows and environments Dec 20, 2024
@YAY-C YAY-C closed this Dec 20, 2024
@YAY-C YAY-C deleted the minimal-env branch December 20, 2024 14:26
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fix the workflow file
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