sb-ncbr / neemp Goto Github PK

NEEMP - EEM parameterization tool

Copyright 2013-2016 Tomas Racek ([email protected])

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
  "[email protected]". Thank you!