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Organizations

@psi4

Pinned

  1. Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 333 226

  2. Databases and Interoperability in Quantum Chemistry

    Python 10 3

  3. python wrapper to I. Kaliman's libefp for effective fragment potentials

    Python 1

  4. Periodic table, physical constants, and molecule parsing for quantum chemistry.

    Python 24 8

1,665 contributions in the last year

May Jun Jul Aug Sep Oct Nov Dec Jan Feb Mar Apr May Mon Wed Fri

Contribution activity

May 2019

Created a pull request in MolSSI/QCElemental that received 10 comments

importing raise_error and molutil

I'm not wholly convinced, but add raise_error for default to which and which_import after discussion in MolSSI/QCEngine#65 Replace deprecated fi…

+211 −154 10 comments

Created an issue in MolSSI/QCEngine that received 5 comments

program options beyond flat plain-old-data

At some point QCEngine will have to confront what options look like in non psi4/cfour/qchem-like programs. For example, dft direct ... end is nwch…

5 comments

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