Molcas Forum

rmarchal

Member

Registered: 2019-03-28

Posts: 3

installation of molcas84 with qcmacquis support

Dear all,

I successfully installaed molcas84 without any additional packages.

However, when I try to include the QCMAQUIS package, it fails with the following error code:

***
*** Building POSTqcmaquis
***

MOLCAS=/home/admincluster/compile-molcas/new-molcas84/molcas84; export MOLCAS;  cfg/external_build/''qcmaquis.sh 'POSTEXTERNALS'
Clonage dans '/home/admincluster/compile-molcas/new-molcas84/molcas84/External/orville'...
fatal: '/home/admincluster/compile-molcas/new-molcas84/orville' does not appear to be a git repository
fatal: Could not read from remote repository.

Please make sure you have the correct access rights
and the repository exists.
qcmquis is already compiled
qcmquis file will be copied
cp: impossible d'évaluer « bin/*.exe »: Aucun fichier ou dossier de ce type
cp: impossible d'évaluer « pytools/ »: Aucun fichier ou dossier de ce type
cp: impossible d'évaluer « template-files/ »: Aucun fichier ou dossier de ce type
cp: impossible d'évaluer « alps/ »: Aucun fichier ou dossier de ce type
cp: impossible d'évaluer « qcmaquis/ »: Aucun fichier ou dossier de ce type
cp: impossible d'évaluer « data/* »: Aucun fichier ou dossier de ce type
fatal: Not a git repository (or any of the parent directories): .git
/home/admincluster/compile-molcas/new-molcas84/molcas84/External/QCmaquis_build
sed: impossible de lire /home/admincluster/compile-molcas/new-molcas84/molcas84/qcmaquis/bin/qcmaquis.sh: Aucun fichier ou dossier de ce type
Error: /home/admincluster/compile-molcas/new-molcas84/molcas84/qcmaquis/bin/qcmaquis.sh file not generated!

I used the following instal.sh file:
XLIB="$XLIB -Wl,--no-as-needed -L/opt/intel/compilers_and_libraries_2017.0.098/linux/mkl/lib/intel64 -lmkl_gf_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm "
./configure -compiler gfortran  -blas MKL -hdf5_lib /usr/lib/x86_64-linux-gnu/hdf5/serial/ -hdf5_inc /usr/include/hdf5/serial/  -qcmaquisauto  -path /usr/bin/

Do you have any hint on how to solve this problem?

Regards

Rémi

valera

Administrator

Registered: 2015-11-03

Posts: 129

Re: installation of molcas84 with qcmacquis support

The support of QCMaquis was added into Molcas84 at a very last moment. So, it works for "some" installations and might contains some bugs. The installation should not use git submodules to download QCMaquis - since it is already downloaded, but from the posted output - it looks like it does..
I'll have a look at the problem.

valera

Administrator

Registered: 2015-11-03

Posts: 129

Re: installation of molcas84 with qcmacquis support

Service Pack for Molcas 8.4 fixes the problem(s) with installation of Molcas with QCMaquis code.
So, if you have a valid license, update Molcas (see http://www.molcas.org/cgi-bin/page_access/ for instructions, or send a mail to molcas@molcas.org).
There are also precompiled binaries for your convenience.