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Highlights

  • Arctic Code Vault Contributor

Organizations

@swcarpentry @psi4 @openforcefield @PyQC @MolSSI-Education @EntosAI

Pinned

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

    C++ 479 290

  2. A distributed compute and database platform for quantum chemistry.

    Python 92 30

  3. ⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

    Python 331 28

  4. Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 156 100

  5. Fast computation of a gaussian and its derivative on a grid.

    Python 15 10

  6. Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 165 40

4,092 contributions in the last year

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

Contribution activity

October 2020

Created a pull request in MolSSI/QCEngine that received 2 comments

Updates (Entos -> Qcore) bindings to new python interface

The Entos package was renamed to Qcore and has since received a python interface. The only potentially controversial change is the "xTB" method was…

+372 −607 2 comments

Created an issue in MolSSI-BSE/basis_set_exchange that received 1 comment

SP Schema Question

Taking a look a 3-21g C atom, I think we see multiple different schema: Shell 1 - Expected, assumed angular momentum broadcasts if only 1 angular …

1 comment
328 contributions in private repositories Oct 1 – Oct 31

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