sb-ncbr / neemp

EEM parameterization software

Home Page:https://doi.org/10.1186/s13321-016-0171-1

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

NEEMP - EEM parameterization tool

Copyright 2013-2016 Tomas Racek (tom@krab1k.net)

manual: http://webchem.ncbr.muni.cz/Wiki/NEEMP:UserManual


*Compilation (linux)*
- dependencies - required: lapack, libxml2, zlib, gfortran, openmp
- dependencies - optional: help2man (for generating man page)
- simply run 'make'


*Compilation (Mac OS X)*
- install Homebrew (http://brew.sh/)
- install gcc using Homebrew
  $ brew install gcc
- change 'export CC=gcc' in main Makefile to 'export CC=gcc-6'
- run 'make'


*Compilation (Windows)*
- install Cygwin (https://www.cygwin.com/)
- install libraries needed as dependencies into Cygwin (see above)
- compile by running 'make' as usual


*Bugs*
- If you found a bug, or have a feature request, please send an email to
  "tom@krab1k.net". Thank you!

About

EEM parameterization software

https://doi.org/10.1186/s13321-016-0171-1

License:GNU General Public License v3.0


Languages

Language:C 98.9%Language:Makefile 0.8%Language:Shell 0.2%