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krab1k committed Sep 12, 2016
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NEEMP - EEM parameterization tool

by Tomas Racek "tom (at) krab1k (dot) net", 2013, 2014
website: http://fi.muni.cz/~xracek/neemp
Copyright 2013-2016 Tomas Racek (tom@krab1k.net)

*Requirements*
- NEEMP may be compiled either with ICC (+ MKL) or with GCC (fallback option,
not recommended for performance reasons)
- Tested with Intel C/C++ Compiler 14, Intel Math Kernel Library 11.1 or GCC 4.7.3
website: http://ncbr.muni.cz/neemp
manual: http://webchem.ncbr.muni.cz/Wiki/NEEMP:UserManual

*Compilation*
- Simply run 'make' for ICC/MKL version (recommended)
or 'make neemp-gnu' for GCC version

*Running*
- Run ./neemp --help to get the list of all options available.
- Feel free to modify examples to suit your needs.
*Binaries*
- binaries for Linux, Windows and Mac are provided on the NEEMP website


*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

*Input files*
- NEEMP reads SDF files containing records in MOL V2000 or V3000.
- V3000 is required for molecules with more than 999 atoms (babel
should convert these molecules automatically)

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

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