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Organizations

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

Pinned

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

    C++ 309 217

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

    Python 28 11

  3. ⚡️Optimizing NumPy's einsum function with order optimization and GPU support.

    Python 146 15

  4. Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 81 56

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

    Python 9 5

  6. Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 72 17

3,314 contributions in the last year

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

Contribution activity

March 2019

Created a pull request in MolSSI/QCEngine that received 18 comments

CI: Tries to prevent cache misses due to index updates

I have yet to see a case where we have a canonical cache hit without a new upload. This attempts to remove the upload requirements.

+13 −8 18 comments

Created an issue in samuelcolvin/pydantic that received 6 comments

Model copy(update=) not validating

Question Currently calling copy with update= does not validate the updated data and we can end up with odd cases like this: import pydantic class C…

6 comments
7 contributions in private repositories Mar 4 – Mar 17

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