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jobflow-remote
jobflow-remote Publicjobflow-remote is a Python package to run jobflow workflows on remote resources.
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turbomoleio
turbomoleio PublicTurbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
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atomate2-lammps
atomate2-lammps Public archiveAn add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
Repositories
- datalab Public Forked from datalab-org/datalab
datalab is a place to store experimental data and the connections between them.
- jobflow-remote Public
jobflow-remote is a Python package to run jobflow workflows on remote resources.
- wetting-angle-kit Public
wetting-angle-kit: a Python package for automated wetting contact angle analysis of nanodroplets
- qtoolkit Public
- jobflow_tutorial Public
A Docker compose setup that generate an environment to test locally jobflow, jobflow-remote and atomate2
- atomate2_cecam_school Public
- 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.
- atomate2-addon-template Public template
A template for writing add-on namespace packages for atomate2
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