@MolSSI

The Molecular Science Software Institute

A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]

Pinned repositories

  1. MIRP

    MolSSI Integral Reference Project

    C 12

  2. EEX

    The Energy Expression Exchange for Molecular Dynamics.

    Python 1 4

  3. molssi-branding-guidelines

    General guidelines for using MolSSI logo, colors, and fonts.

    2 1

  4. QCFractal

    A distributed compute and database platform for quantum chemistry.

    Python 6 5

  5. QC_JSON_Schema

    A Schema for Quantum Chemistry

    Python 29 20

  6. QCEngine

    A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.

    Python 4 2

  • A client interface to the QC Archive Project

    Python 2 1 BSD-3-Clause Updated Sep 19, 2018
  • Public development project of the LAMMPS MD software package

    C++ 498 GPL-2.0 Updated Sep 19, 2018
  • A distributed compute and database platform for quantum chemistry.

    Python 6 5 BSD-3-Clause Updated Sep 19, 2018
  • q-e

    Forked from QEF/q-e

    Mirror of the Quantum ESPRESSO repository

    Fortran 36 GPL-2.0 Updated Sep 19, 2018
  • A library that enables code interoperability via the MolSSI Driver Interface.

    Fortran BSD-3-Clause Updated Sep 19, 2018
  • A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.

    Python 4 2 BSD-3-Clause 2 issues need help Updated Sep 13, 2018
  • The Energy Expression Exchange for Molecular Dynamics.

    Python 1 4 BSD-3-Clause Updated Sep 7, 2018
  • A Schema for Quantum Chemistry

    Python 29 20 BSD-3-Clause Updated Aug 29, 2018
  • A place to store information for the tensor discussions and possible specifications.

    5 Updated Aug 9, 2018
  • General guidelines for using MolSSI logo, colors, and fonts.

    2 1 BSD-3-Clause Updated Jun 20, 2018
  • A starting template for Python programs

    Python 1 17 BSD-3-Clause Updated Apr 28, 2018
  • Python 1 BSD-3-Clause Updated Apr 17, 2018
  • MolSSI Integral Reference Project

    C 12 Updated Feb 12, 2018
  • Best practices for simulating the glass transition temperature of polymers using molecular dynamics

    Updated Sep 8, 2017