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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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collectwavecoeffs in sktools broken #36

Closed awvwgk closed 1 year ago

awvwgk commented 2 years ago

Installing sktools with pip install sktools/ for release 0.1 does install a broken collectwavecoeffs script:

+ collectwavecoeffs -h
Traceback (most recent call last):
  File "/home/conda/staged-recipes/build_artifacts/sktools_1654853532198/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/bin/collectwavecoeffs", line 84, in <module>
    main()
  File "/home/conda/staged-recipes/build_artifacts/sktools_1654853532198/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/bin/collectwavecoeffs", line 63, in main
    skdefs = Skdef.fromfile('skdefs.py')
  File "/home/conda/staged-recipes/build_artifacts/sktools_1654853532198/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/lib/python3.10/site-packages/sktools/skdef.py", line 59, in fromfile
    fp = open(fileobj, "r")
FileNotFoundError: [Errno 2] No such file or directory: 'skdefs.py'