I would like also to clarify my choice of packaging:
4. RPMS are relocatable with default prefix of "/opt/NWchem"
This means one can install nwchem RPM at custom location, e.g.:
rpm -ivh --relocate /opt/NWchem=/usr/local/NWchem nwchem*.rpm
5. due to this choice one still has to create $HOME/.nwchemrc:
cd && ln -s /opt/NWchem/share/nwchem/nwchemrc .nwchemrc
and execute the relevant startup script (that sets PATH, etc):
source /opt/NWchem/share/nwchem/\*.{csh,sh} # select the one corresponding to you shell
6. the spec file employs opensuse' cross distribution build settings
http://en.opensuse.org/openSUSE:Build_Service_cross_distribution_howto
If one prefers to build outside of
http://en.opensuse.org, has to set a
variable corresponding to the requested build system, e.g., for CentOS 5.7:
rpmbuild -bb \-\-define 'centos_version 570' nwchem.spec
See
http://en.opensuse.org/openSUSE:Build_Service_cross_distribution_howto#Detect_a_distributi...
for an overview of systems naming convention.
7. other minor things:
- python support is built-in,
- i have run only domdtests.mpi tests; doqmtests.mpi seem very long - how long are they supposed to take on 2 or 4 cores?
Tests are run when rpm building, and results of tests available under /opt/NWchem/share/nwchem/QA.
- i have build nwchem with atlas blas (when available: RHEL 6, Fedora) on 32 bit systems,
but haven't actually tested the performance yet. Could someone compare it to his reference version?
I would like to hear you comments and suggestions.
By the way, the reason for blocking my post was \*, \-
I had to escape them (so keep it in mind in order to fix the commands above).