Popular repositories Loading

1. polanyi polanyi Public

   Forked from LaurianeJD/polanyi

   Transition state optimization with force fields in Python.

   Python

2. pyQRC pyQRC Public

   Forked from patonlab/pyQRC

   Quick Reaction Coordinate using Python

   Python

3. orca_pipeline orca_pipeline Public

   Python script, which sets up ORCA pipelines on a SLURM system

   Python 2

4. VaspTools VaspTools Public

   Forked from hprats/VaspTools

   Python

5. h5tui h5tui Public

   Forked from kszenes/h5tui

   A terminal user interface (TUI) application for navigating and viewing HDF5 files

   Python

6. orca-external-tools orca-external-tools Public

   Forked from faccts/orca-external-tools

   This repository contains wrapper scripts compatible with the otool_external interface in ORCA.

   Python