Pinned Loading

1. CM_DVR CM_DVR Public

   Python

2. Molpro-Orbital-Read Molpro-Orbital-Read Public

   This script reads a molpro output and sequentially prints to the screen all orbital coefficients larger than the given threshold.

   Python 2

3. PWDFT PWDFT Public

   Forked from ebylaska/PWDFT

   PW DFT development for NWChemEx

   Fortran

4. pynta pynta Public

   Forked from zadorlab/pynta

   Pynta - an automated workflow for reaction path exploration on metallic surfaces

   Python

5. zadorlab/pynta zadorlab/pynta Public

   Pynta - an automated workflow for reaction path exploration on metallic surfaces

   Python 42 16

6. ebylaska/PWDFT ebylaska/PWDFT Public

   Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software

   Fortran 14 8