Pinned

1. chemcoord Public

   A python module for manipulating cartesian and internal coordinates.

   Python 55 15

2. ghb24/NECI_STABLE Public

   Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

   Fortran 38 18

3. chemopt Public

   Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.

   Python 2 3

4. gridparser Public

   Parsing molcas grid files

   Python

5. python-git-version Public

   Forked from aebrahim/python-git-version

   Generate pep440 compliant version strings from git for python projects

   Python

6. pandas Public

   Forked from pandas-dev/pandas

   Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more

   Python