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  1. A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

    Python 2 4

  2. A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

    Python 4 1

  3. A collection of tools for the analysis of nanocrystals.

    Python 1 1

  4. A package for performing assertions and providing informative exception messages.

    Python 1 1

  5. Utility functions used throughout the various nlesc-nano repositories.

    Python 1 1

  6. A databasing framework for the Compound Attachment Tools package (CAT).

    Python 1

2,148 contributions in the last year

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Contribution activity

October 2020

Created a pull request in numpy/numpy that received 9 comments

DEP: Formally deprecate `np.typeDict`

Closes #17585. The np.typeDict dictionary is a deprecated alias for np.sctypeDict and has been so for over 14 years (6689502). This PR formally mar…

+33 −17 9 comments

Created an issue in nlesc-nano/nano-CAT that received 2 comments

ENH: Extract more properties from the COSMO-RS workflow

Partition coefficients (LogP) (#61) Activity coefficients solvent and solute solvation Gibbs free energy pKa values (#63)

4 of 4 2 comments

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