Related Issues (16)
- grep commands in pyfragparce.sh and argueparce.sh fail to extract data from input blocks HOT 1
- Printing orbital interaction components per symmetry irrep in output
- Fix complex charge in unrestricted
- Add orbital tracking
- Parallelization of PyFrag
- Fix column widths in output file
- Include name of orbital when orbital energies or overlaps, etc.
- New version of output files
- Hello, may I ask why the host cannot be resolved during the installation ?
- Add Python API
- Add plotting functions
- AMV xyz titles are not skipped by PyFrag
- Trevor's suggestions
- Combine backwards and forwards paths
- Rewrite the parser commands to always handle ADF inputs correctly
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