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qmcpack
qmcpack PublicForked from QMCPACK/qmcpack
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.
C++
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QMC-snakemake-workflow
QMC-snakemake-workflow PublicForked from Konjkov/QMC-snakemake-workflow
Rules for CASINO tasks
Jupyter Notebook
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cclib
cclib PublicForked from cclib/cclib
Parsers and algorithms for computational chemistry logfiles
Python
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