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small-fixes#72

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YAY-C wants to merge 22 commits intomasterlcmd-epfl/Q-stack:masterfrom small-fixeslcmd-epfl/Q-stack:small-fixesCopy head branch name to clipboard

+145-82

Commits

Commits on Jun 30, 2024

• Fixed printlevel parameter and missing case

  YAY-C

  committed
  a5c60c5

Commits on Jul 2, 2024

• Dirty fix for open-shell evaluation (closes #71)

  YAY-C

  committed
  f30deb8

• fixed is-statement for numpy.ndarrays

  YAY-C

  committed
  94d2d43

• Added srcdir kwarg for xyz-lists

  YAY-C

  committed
  5e2e26f

• Add test for list of xyz-files and add test-data

  YAY-C

  committed
  74f729a

Commits on Jul 4, 2024

• Fix flattening of atom symbols

  YAY-C

  committed
  9bb37c2

Commits on Jul 24, 2024

• Add srcdir argument to single representation loading

  YAY-C

  committed
  5d46fa2

Commits on Jul 25, 2024

• Fix only-z argument passing and fixed dimensions for all_atoms

  YAY-C

  committed
  ead08aa

Commits on Oct 23, 2024

• remove unnecessary squeeze()

  YAY-C

  committed
  ca8b08b

Commits on Nov 15, 2024

• Merge branch 'master' into small-fixes

  YAY-C

  committed
  80b18b4

Commits on Dec 6, 2024

• spin/charge loader for .txt file only

  Show description for 049ddb1
  YAY-C

  committed
  049ddb1

• missing charge/spin test txt-file

  YAY-C

  committed
  69f67f7

• removed spin ARG in bond()

  Show description for 96f05f2
  YAY-C

  committed
  96f05f2

• fixed spin evaluation and output-filename

  YAY-C

  committed
  e3a951d

• add closed-shell rep test and fixed test_ecp

  YAY-C

  committed
  8a4afbb

Commits on Dec 18, 2024

• should fix GH-checks

  YAY-C

  committed
  878ef50

• re-fix yml env

  YAY-C

  committed
  ccee36e

• fix default species determination (now on-the-fly)

  YAY-C

  committed
  2d65da9

• try another fix

  YAY-C

  committed
  f12b9aa

Commits on Dec 19, 2024

• updated nupmy version and exported new conda env

  YAY-C

  committed
  b7da960

• final fix (I swear to GOD)

  YAY-C

  committed
  e1c9cca

Commits on Dec 20, 2024

• Merge branch 'master' into small-fixes

  YAY-C

  committed
  8e9ee0e