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Posts 9
Hi,

i would like to notify you about the presence of RPM packages NWchem 6.0 for few distributions
(Fedora, OpenSUSE, Red Hat/CentOS)
at https://build.opensuse.org/package/show?package=nwchem&project=home%3Amarcindulak

Forum blocks me from posting my whole message so i'm trying step-by-step.

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Posts 9
I would like to suggest 3 fixes based on my experience of packaging nwchem:

1. introduce PYTHONLIBTYPE variable
sed -i 's/libpython$(PYTHONVERSION).a/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)/g' src/config/makefile.h
Necessary because modern python installations (Fedora, RHEL 6) use libpython*.so instead of libpython*.a

2. release the next nwchem as Nwchem-6.1.0.tar.gz
I guess nwchem 6.0 is not really the originally released tarball, and includes patches.
If this is the case such a practice is a source of confusion:
2a. downloading and building http://www.nwchem-sw.org/images/Nwchem-6.0.tar.gz at different time
will result in different binaries
and definitively is inconvenient from RPM packaging point of view:
2b. in a package with naming convention of name-v1.v2.v3 one usually denotes the minor release by v3
so automatic updates systems (yum, yast) will pickup the presence of the update.
Please read about RPM packaging at
http://fedoraproject.org/wiki/Packaging:NamingGuidelines#Package_Versioning
http://fedoraproject.org/wiki/EPEL/GuidelinesAndPolicies#Minor_version_updates

3. apply the patches (created against http://www.nwchem-sw.org/images/Nwchem-src-2011-Oct-25.tar.gz)
https://svn.fysik.dtu.dk/projects/rpmbuild/trunk/SOURCES/nwchem-6.1.pre.Parallel-mpi.F.pat...
https://svn.fysik.dtu.dk/projects/rpmbuild/trunk/SOURCES/nwchem-6.1.pre.D3dB-mpi.F.patch
in order to build this version.

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Posts 9
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).
Edited On 12:41:41 PM - Sat, Nov 5th 2011 by Marcindulak

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Thanks. We will try and address your issues in the upcoming 6.1 release.

Thanks,

Bert


Quote:Marcindulak Nov 4th 7:43 pm
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).


Forum >> NWChem's corner >> Compiling NWChem


               
         

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