[Pw_forum] quantum-espresso RPMS in Fedora/EPEL

[Marcin Dulak]

Hi,

FYI: quantum-espresso RPMS are available for Fedora and EPEL:
https://bugzilla.redhat.com/show_bug.cgi?id=1282893
The build uses openblas and scalapack with openmpi and mpich.
The serial version is also provided.

After the process of packaging there are a few suggestions:

1. it may be a good idead to distribute iotk separately from the
quantum-espresso's tarball. The configure and Makefiles would need to be
update to allow one for a build against a standalone, shared iotk so
library. This will facilitate a separate packaging of iotk in Fedora/EPEL.

2. the configure/makefiles handling of the ELPA library could be improved
to allow one for builds against a standalone, shared elpa so library, which
is already present in Fedora/EPEL.

3. it would be convenient if the pseudos used by the test-suite are
provided as a separate tarball on downloads.

4. it seems like parallel make did not work (make -j), when trying the
5.2.1 version.
Please help to clarify this.

5. a minor detail in test-suite/run-*.sh scripts: they should use source
instead of include:
sed -i "s#include #source #" test-suite/run-cp.sh
sed -i "s#include #source #" test-suite/run-pw.sh

6. there are some tests failures, e.g. on EPEL6 x86_64, with openmpi 171
out of 197 tests passed (2 unknown):
https://kojipkgs.fedoraproject.org//work/tasks/8858/12648858/build.log
Search for the first occurence of "171" in this file.
Some of these seem to be related to vdw part, maybe the files the presence
of
which is assumed for the tests are not created properly?

7. the RPMS for EPEL6 (RHEL6, CentOS6, ...) are available in the EPEL
testing
repositories and the executables can be tested as follows:

$ yum -y install
https://dl.fedoraproject.org/pub/epel/6/x86_64/epel-release-6-8.noarch.rpm
$ yum -y install --enablerepo=epel-testing quantum-espresso-openmpi
quantum-espresso
cd /tmp
$ wget
http://www.qe-forge.org/gf/download/frsrelease/204/907/test-suite-5.3.0.tar.gz
$ tar zxf test-suite-5.3.0.tar.gz
$ wget
http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pz-vbc.UPF
$ . /etc/profile.d/modules.sh
$ module load openmpi-x86_64
$ which pw.x_openmpi
/usr/lib64/openmpi/bin/pw.x_openmpi
$ ESPRESSO_PSEUDO=$PWD mpiexec -np 2 pw.x_openmpi < test-suite/pw_dft/
dft1.in

After two week the builds will be included in the stable EPEL repositories
(after that no more need for --enablerepo=epel-testing).

It would be nice if:

7a. the executables are tested for correctness by someone from
quantum-espresso team

7b. the performance of the executables be compared to builds on RHEL6 using
commercial compilers or libraries in order to estimate how much performance
one loses due to the EPEL6 builds. This information may be interesting to
non-technically inclined users who run quantum-espresso on personal
workstations or in the cloud.

Best regards,

Marcin
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