The successor to AIMPAC2 https://github.com/srk/AIMPAC2-Suite .

Tools and main codes will be migrated into this repository in stages, beginning with the existing AIMPAC2-Suite tools.

The research group pip repository (https://beaconresearch.org/pip/) is the older main home of many of the Python packages: this Github repository is currently being updated with the most recent research group versions as the migration proceeds. If you cannot find a package here, please look there, or contact [email protected] for the most recent packages.

Most QuantVec tools are implemented in Python 3 and are released as 'pip'-installable source distribution archives, following a calendar versioning scheme. Most of these Python-based tools also depend on the modules 'beacon_utils' and 'molgraph', so these must be installed prior to the tools themselves.

The intended installation procedure is (using 'pip3' as a synonym for 'pip'):

pip3 install beacon_utils-YYYYMMDD.N.tar.gz
pip3 install molgraph-YYYYMMDD.N.tar.gz

then

pip3 install toolname-YYYYMMDD.N.tar.gz

The 'topviz' molecular graph visualization GUI in this suite is at https://github.com/srk/QuantVec/tree/master/QuantVec-tools/topviz

A number of utility programs (mostly Bash scripts) may be found in the QuantVec-tools/utils folder.