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  1. A script to build molecular dynamics (MD) datasets for neural networks from given LAMMPS trajectories automatically.

    Python 2

  2. A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

    Python 1 1

  3. A custom package for LAMMPS, adding a fix command for calculating forces with Python.

    C++ 1

  4. Scripts to install chemical softwares on Linux automatically.

    Shell 2 1

  5. A Python script to run Gaussian automatically and in batches.

    Python 3

2,807 contributions in the last year

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

Contribution activity

April 2019

Created a pull request in njzjz/chemicaltools-web that received 7 comments

fix: use fontawesome svg icons to reduce bundlesize

this fixes #177

+47 −21 7 comments

Created an issue in mochajs/mocha that received 24 comments

Error after updating to 6.1.0

$ yarn test yarn run v1.3.2 (node:6135) [DEP0005] DeprecationWarning: Buffer() is deprecated due to security and usability issues. Please use the B…

40 contributions in private repositories Apr 1 – Apr 23

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