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  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 156 107

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

    Shell 3

  5. A Python package for solving chemical problems with computational modelling

    Python 1

  6. Simple basis set parser for ORCA

    Shell 1

219 contributions in the last year

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

February 2020

Created an issue in cclib/cclib that received 1 comment

ccframe seems to append data to file instead of overwriting

The problem is the following: % rm data.h5 % ccframe -O data.h5 opt/**/*out % du -h data.h5 23M data.h5 % ccframe -O data.h5 opt/**/*out % du -h da…

1 comment
7 contributions in private repositories Feb 2 – Feb 27

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