Branch:
bedlam-name-fixes
11.0
12.0
12.1
12.2
13.0
13.1
13.37
14.0
14.1
14.2
15.0
bedlam
bedlam-name-fixes
dive
erik
gitignore
libressl-gopher-test
master
misc-fixes
python-renames
rworkman
urchlay
user/aclemons/updates
user/anddt/development/acpica
user/anddt/development/glm
user/anddt/development/gnustep-base
user/anddt/development/gnustep-make
user/anddt/games/assaultcube-reloaded
user/anddt/games/doomseeker
user/anddt/games/prboom-plus
user/anddt/games/rocksndiamonds
user/anddt/games/rottexpr
user/anddt/games/srb2
user/anddt/graphics/blender
user/anddt/graphics/maim
user/anddt/ham/chirp
user/anddt/ham/hamlib
user/anddt/libraries/girara
user/anddt/libraries/goffice
user/anddt/libraries/gtksourceview4
user/anddt/libraries/imlib2
user/anddt/libraries/jsoncpp
user/anddt/libraries/libnova
user/anddt/libraries/libopenmpt
user/anddt/libraries/libtorrent
user/anddt/libraries/wxGTK3
user/anddt/libraries/xmlrpc-c
user/anddt/misc/discount
user/anddt/misc/slop
user/anddt/network/nethogs
user/anddt/network/putty
user/anddt/network/rclone
user/anddt/network/rtorrent
user/anddt/network/sshguard
user/anddt/network/strongswan
user/anddt/network/umurmur
user/anddt/network/yt-dlp
user/anddt/network/znc
user/anddt/office/gnumeric
user/anddt/office/sigil
user/anddt/system/FontAwesome
user/anddt/system/conky
user/anddt/system/fakeroot
user/anddt/system/hplip-plugin
user/anddt/system/postgresql
user/anddt/system/testdisk
user/anddt/system/worker
user/anddt/system/xen
user/anddt/system/zzzfm
user/belka/updates
user/chris.willing/updates
user/dslackw/updates
user/elyk/updates
user/kingbeowulf/updates
user/mario/updates
user/ponce/updates
user/pprkut/updates
willysr
wxWidgets-wip
GPG-KEY
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| NWChem.SlackBuild | 4e895261ac academic/NWChem: Added (High-Performance Computational Chemistry) | 1 year ago |
| NWChem.info | 4e895261ac academic/NWChem: Added (High-Performance Computational Chemistry) | 1 year ago |
| README | 4e895261ac academic/NWChem: Added (High-Performance Computational Chemistry) | 1 year ago |
| slack-desc | 4e895261ac academic/NWChem: Added (High-Performance Computational Chemistry) | 1 year ago |
README
NWChem aims to provide its users with computational chemistry tools
that are scalable both in their ability to treat large scientific
computational chemistry problems efficiently, and in their use of
available parallel computing resources from high-performance parallel
supercomputers to conventional workstation clusters.
The default configuration file is at:
/usr/share/NWChem-VERSION/nwchemrc.default copy it to your working
directory.
If you want to install the Python module set the environment
variable PYTHON=yes.
By default it uses a internal blas library, if you want to use
another blas library please set BLAS=yes and install blas and lapack.
that are scalable both in their ability to treat large scientific
computational chemistry problems efficiently, and in their use of
available parallel computing resources from high-performance parallel
supercomputers to conventional workstation clusters.
The default configuration file is at:
/usr/share/NWChem-VERSION/nwchemrc.default copy it to your working
directory.
If you want to install the Python module set the environment
variable PYTHON=yes.
By default it uses a internal blas library, if you want to use
another blas library please set BLAS=yes and install blas and lapack.