Installation

Via Python Package

The latest release of QMCblip can be installed usint the pypi package manager with:

pip install qmcblip

Via GitHub

For user who would like to contribute, the code is hosted on GitHub.

To install the code

• clone the repository git clone https://github.com/NLESC-JCER/QMCblip.git

• go there cd QMCblip

• install the module pip install -e ./

Installing Dependencies

Installing CHAMP

To use this software, you need a special version of CHAMP which can export the forces and energy to a file. For this you need to ase-coupling branch. Simply clone this and build in the usual way, as specified by their documentation.

Installing GAMESS

GAMESS can be found at gamess. To make CHAMP and GAMESS work together, we need to change some settings. First, make sure that GAMESS is on your path, specifically the rungms file. Secondly, in the gms-files.csh file change the setenv EXTBAS /dev/null to setenv EXTBAS /your/champ/location/pool/BFD/BASIS_gamess/BFD_Basis.EXTBAS. Now GAMESS can use the BFD basis.