HackaMol::QmAtomRole - simple role that provides attributes needed for setting up quantum chemistry calculations
version 0.00_15
# instance of class that consumes the QmRole. $obj->basis_geom('spherical'); $obj->basis_geom('cartesian'); $obj->dummy('bq'); print "dummy! " if $obj->is_dummy; $obj->clear_dummy; print "not dummy! " unless $obj->is_dummy; $obj->basis('SDD'); $obj->ecp('SDD');
QmAtomRole provides attributes that will be useful for setting up interfaces to quantum chemistry packages. All attributes are 'rw' and lazy, so they will not contaminate the namespace unless called upon. The functionality for QM calculations is extended in the QmMolRole. I have used earlier versions of these roles to load basis_sets and effective core potentials downloaded from the EMSL basis set exchange as a single Str. https://bse.pnl.gov/bse/portal
A dream is to interface with EMSL library directly.
isa Str that is lazy and rw
HackaMol::Atom
EMSL
Demian Riccardi <demianriccardi@gmail.com>
This software is copyright (c) 2014 by Demian Riccardi.
This is free software; you can redistribute it and/or modify it under the same terms as the Perl 5 programming language system itself.
To install HackaMol, copy and paste the appropriate command in to your terminal.
cpanm
cpanm HackaMol
CPAN shell
perl -MCPAN -e shell install HackaMol
For more information on module installation, please visit the detailed CPAN module installation guide.