9 projects
qcengine
A compute wrapper for Quantum Chemistry, ingesting and producing QCSchema for a variety of QC programs.
alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
alchemtest
The simple alchemistry test set.
alchemlyb
the simple alchemistry library
datreant
persistent, pythonic trees for heterogeneous data
taproom
datreant.data
convenient data storage and retrieval in HDF5 for Treants
datreant.core
persistent, pythonic trees for heterogeneous data
mdsynthesis
a persistence engine for molecular dynamics data
