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molpro

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  1. pymolpro pymolpro Public

    Python utilities for Molpro

    Python 7 7

  2. sjef sjef Public

    Simple Job Execution Framework

    C++ 2 4

  3. iMolpro iMolpro Public

    JavaScript 2 3

  4. cwrsync cwrsync Public

    Mirror of https://www.itefix.net/cwrsync

    Batchfile 1

  5. homebrew-ga homebrew-ga Public

    Homebrew tap for Global Arrays and MPICH

    Ruby

  6. utilities utilities Public

    Utilities library

    C++

Repositories

Showing 10 of 30 repositories
  • ppidd Public

    M. Wang, A. J. May, and P. J. Knowles, “Improved version of parallel programming interface for distributed data with multiple helper servers,” Comp. Phys. Commun., vol. 182, no. 7, pp. 1502–1506, Jul. 2011. doi:10.1016/j.cpc.2011.03.020 http://dx.doi.org/10.1016/j.cpc.2011.03.020

    molpro/ppidd’s past year of commit activity
    C++ 0 0 0 0 Updated Oct 31, 2024
  • iMolpro Public
    molpro/iMolpro’s past year of commit activity
    JavaScript 2 GPL-3.0 3 9 0 Updated Oct 24, 2024
  • libxc Public
    molpro/libxc’s past year of commit activity
    C 0 MPL-2.0 0 0 0 Updated Oct 17, 2024
  • sjef Public

    Simple Job Execution Framework

    molpro/sjef’s past year of commit activity
    C++ 2 4 8 0 Updated Oct 8, 2024
  • iterative-solver Public
    molpro/iterative-solver’s past year of commit activity
    C++ 0 MIT 3 22 2 Updated Oct 7, 2024
  • hdf5 Public
    molpro/hdf5’s past year of commit activity
    C 0 0 0 0 Updated Oct 3, 2024
  • PubChemPy Public Forked from mcs07/PubChemPy

    Python wrapper for the PubChem PUG REST API.

    molpro/PubChemPy’s past year of commit activity
    Python 0 MIT 111 0 0 Updated Sep 19, 2024
  • pymolpro Public

    Python utilities for Molpro

    molpro/pymolpro’s past year of commit activity
    Python 7 MIT 7 2 0 Updated Sep 5, 2024
  • mctc-lib Public Forked from grimme-lab/mctc-lib

    Modular computation tool chain library

    molpro/mctc-lib’s past year of commit activity
    Fortran 0 Apache-2.0 17 0 0 Updated Aug 31, 2024
  • multicharge Public Forked from grimme-lab/multicharge

    Electronegativity equilibration model for atomic partial charges

    molpro/multicharge’s past year of commit activity
    Fortran 0 Apache-2.0 14 0 0 Updated Aug 30, 2024
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