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Pinned repositories

  1. pyrrole

    A Python package for solving chemical problems with computational modeling.

    Python

  2. pnictogen

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

    Python 7 2

  3. marathon

    Run sets of computational chemistry calculations in batch.

    Shell

  4. doi2bib

    Convert Digital Object Identifier (DOI) to BibTeX using crosscite.org.

    Shell 7 2

  5. BrewPy

    Physico-chemical models for the homebrewer, written in Python.

  6. dudektria.github.io

    Forked from daattali/beautiful-jekyll

    My GitHub page

    HTML

181 contributions in the last year

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Contribution activity

November 2018

Created an issue in cclib/cclib that received 2 comments

orcaparser.py: "ValueError: not enough values to unpack (expected 4, got 1)"

Hi, it's me again :) Both of the following inputs run fine in ORCA: % cat h2.inp ! Opt *xyz 0 1 H 0.0 0.0 0.0 H 1.0 0.0 0.0 end %pal nprocs 1 end %…

2 comments

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