Popular repositories Loading

1. pysisso pysisso Public archive

   Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.

   Python 55 21

2. jobflow-remote jobflow-remote Public

   jobflow-remote is a Python package to run jobflow workflows on remote resources.

   Python 32 13

3. turbomoleio turbomoleio Public

   Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

   Python 20 10

4. atomate2_cecam_school atomate2_cecam_school Public

   Jupyter Notebook 14

5. qtoolkit qtoolkit Public

   Python 12 4

6. atomate2-lammps atomate2-lammps Public archive

   An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.

   Python 9 1