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Pinned

  1. A Python library and a command-line tool that creates input files for computational chemistry packages

    Python 12 2

  2. Easily convert Digital Object Identifier (DOI) and Uniform Resource Locator (URL) to BibTeX.

    Shell 9 2

  3. Parsers and algorithms for computational chemistry logfiles

    Python 156 110

  4. A suite of small scripts to be used in conjunction with quantum chemistry packages.

    Shell 3

  5. Simple basis set parser for ORCA

    Shell 1

221 contributions in the last year

Apr May Jun Jul Aug Sep Oct Nov Dec Jan Feb Mar Mon Wed Fri
Activity overview
Contributed to schneiderfelipe/mcluhan, cclib/cclib, schneiderfelipe/prcc and 5 other repositories
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Contribution activity

April 2020

schneiderfelipe has no activity yet for this period.

March 2020

Created a pull request in cclib/cclib that received 3 comments

Make makecclib the inverse of makeopenbabel

(This substitutes and implements the same changes as #759. All suggestions have been included here.) It's currently impossible to call makecclib fr…

+18 −0 3 comments

Created an issue in cclib/cclib that received 4 comments

"TypeError: object of type 'float' has no len()" for -inf entropy (single atom in ORCA)

The following comes from Travis: def testORCA_ORCA4_1_single_atom_freq_out(logfile): """ORCA frequency with single atom.""" assert len(logfile.dat…

4 comments
7 contributions in private repositories Mar 7 – Mar 8

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