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Diffstat (limited to 'academic/NWChem/README')
| -rw-r--r-- | academic/NWChem/README | 15 |
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diff --git a/academic/NWChem/README b/academic/NWChem/README new file mode 100644 index 0000000000..59b0933021 --- /dev/null +++ b/academic/NWChem/README @@ -0,0 +1,15 @@ + 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. |