How To Install OpenMolcas on Fedora 34
OpenMolcas is A multiconfigurational quantum chemistry software package
Introduction
In this tutorial we learn how to install OpenMolcas on Fedora 34.
What is OpenMolcas
OpenMolcas is a quantum chemistry software package developed by scientists and intended to be used by scientists. It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2. OpenMolcas is not a fork or reimplementation of Molcas, it is a large part of the Molcas codebase that has been released as free and open-source software (FOSS) under the Lesser GNU Public License (LGPL). Some parts of Molcas remain under a different license by decision of their authors (or impossibility to reach them), and are therefore not included in OpenMolcas.
We can use yum or dnf to install OpenMolcas on Fedora 34. In this tutorial we discuss both methods but you only need to choose one of method to install OpenMolcas.
Install OpenMolcas on Fedora 34 Using dnf
Update yum database with dnf using the following command.
sudo dnf makecache --refresh
The output should look something like this:
Fedora 34 - x86_64 20 kB/s | 6.6 kB 00:00
Fedora 34 openh264 (From Cisco) - x86_64 1.4 kB/s | 989 B 00:00
Fedora Modular 34 - x86_64 68 kB/s | 6.5 kB 00:00
Fedora 34 - x86_64 - Updates 3.5 kB/s | 6.2 kB 00:01
Fedora Modular 34 - x86_64 - Updates 17 kB/s | 5.9 kB 00:00
Metadata cache created.
After updating yum database, We can install OpenMolcas using dnf by running the following command:
sudo dnf -y install OpenMolcas
Install OpenMolcas on Fedora 34 Using yum
Update yum database with yum using the following command.
sudo yum makecache --refresh
The output should look something like this:
Fedora 34 - x86_64 20 kB/s | 6.6 kB 00:00
Fedora 34 openh264 (From Cisco) - x86_64 1.4 kB/s | 989 B 00:00
Fedora Modular 34 - x86_64 68 kB/s | 6.5 kB 00:00
Fedora 34 - x86_64 - Updates 3.5 kB/s | 6.2 kB 00:01
Fedora Modular 34 - x86_64 - Updates 17 kB/s | 5.9 kB 00:00
Metadata cache created.
After updating yum database, We can install OpenMolcas using yum by running the following command:
sudo yum -y install OpenMolcas
How To Uninstall OpenMolcas on Fedora 34
To uninstall only the OpenMolcas package we can use the following command:
sudo dnf remove OpenMolcas
OpenMolcas Package Contents on Fedora 34
/etc/profile.d/OpenMolcas.csh
/etc/profile.d/OpenMolcas.sh
/usr/bin/pymolcas
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/usr/lib64/OpenMolcas/basis_library/AHLRICHS_VTZ
/usr/lib64/OpenMolcas/basis_library/AIMP.README
/usr/lib64/OpenMolcas/basis_library/ANO-DK3
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/usr/lib64/OpenMolcas/bin/ccsdt.exe
/usr/lib64/OpenMolcas/bin/chcc.exe
/usr/lib64/OpenMolcas/bin/cht3.exe
/usr/lib64/OpenMolcas/bin/cpf.exe
/usr/lib64/OpenMolcas/bin/dynamix.exe
/usr/lib64/OpenMolcas/bin/espf.exe
/usr/lib64/OpenMolcas/bin/expbas.exe
/usr/lib64/OpenMolcas/bin/extf.exe
/usr/lib64/OpenMolcas/bin/false.exe
/usr/lib64/OpenMolcas/bin/ffpt.exe
/usr/lib64/OpenMolcas/bin/gateway.exe
/usr/lib64/OpenMolcas/bin/genano.exe
/usr/lib64/OpenMolcas/bin/grid_it.exe
/usr/lib64/OpenMolcas/bin/guessorb.exe
/usr/lib64/OpenMolcas/bin/guga.exe
/usr/lib64/OpenMolcas/bin/gugaci.exe
/usr/lib64/OpenMolcas/bin/gugadrt.exe
/usr/lib64/OpenMolcas/bin/last_energy.exe
/usr/lib64/OpenMolcas/bin/localisation.exe
/usr/lib64/OpenMolcas/bin/loprop.exe
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/usr/lib64/OpenMolcas/bin/motra.exe
/usr/lib64/OpenMolcas/bin/mpprop.exe
/usr/lib64/OpenMolcas/bin/mrci.exe
/usr/lib64/OpenMolcas/bin/mula.exe
/usr/lib64/OpenMolcas/bin/numerical_gradient.exe
/usr/lib64/OpenMolcas/bin/parnell.exe
/usr/lib64/OpenMolcas/bin/poly_aniso.exe
/usr/lib64/OpenMolcas/bin/qmstat.exe
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/usr/lib64/OpenMolcas/data/dynamix.prgm
/usr/lib64/OpenMolcas/data/espf.prgm
/usr/lib64/OpenMolcas/data/expbas.prgm
/usr/lib64/OpenMolcas/data/extf.prgm
/usr/lib64/OpenMolcas/data/false.prgm
/usr/lib64/OpenMolcas/data/ffpt.prgm
/usr/lib64/OpenMolcas/data/gateway.prgm
/usr/lib64/OpenMolcas/data/genano.prgm
/usr/lib64/OpenMolcas/data/global.prgm
/usr/lib64/OpenMolcas/data/grid_it.prgm
/usr/lib64/OpenMolcas/data/guessorb.prgm
/usr/lib64/OpenMolcas/data/guga.prgm
/usr/lib64/OpenMolcas/data/gugaci.prgm
/usr/lib64/OpenMolcas/data/gugadrt.prgm
/usr/lib64/OpenMolcas/data/info.txt
/usr/lib64/OpenMolcas/data/inporb_files.prgm
/usr/lib64/OpenMolcas/data/inputs.tpl
/usr/lib64/OpenMolcas/data/landing.txt
/usr/lib64/OpenMolcas/data/last_energy.prgm
/usr/lib64/OpenMolcas/data/localisation.prgm
/usr/lib64/OpenMolcas/data/loprop.prgm
/usr/lib64/OpenMolcas/data/mbpt2.prgm
/usr/lib64/OpenMolcas/data/mckinley.prgm
/usr/lib64/OpenMolcas/data/mclr.prgm
/usr/lib64/OpenMolcas/data/mcpdft.prgm
/usr/lib64/OpenMolcas/data/modalias.txt
/usr/lib64/OpenMolcas/data/motra.prgm
/usr/lib64/OpenMolcas/data/mpprop.prgm
/usr/lib64/OpenMolcas/data/mpssi.prgm
/usr/lib64/OpenMolcas/data/mrci.prgm
/usr/lib64/OpenMolcas/data/nevpt2.prgm
/usr/lib64/OpenMolcas/data/numerical_gradient.prgm
/usr/lib64/OpenMolcas/data/poly_aniso.prgm
/usr/lib64/OpenMolcas/data/qmstat.prgm
/usr/lib64/OpenMolcas/data/quater.prgm
/usr/lib64/OpenMolcas/data/rasscf.prgm
/usr/lib64/OpenMolcas/data/rassi.prgm
/usr/lib64/OpenMolcas/data/rcodes.txt
/usr/lib64/OpenMolcas/data/rpa.prgm
/usr/lib64/OpenMolcas/data/rysrw
/usr/lib64/OpenMolcas/data/scf.prgm
/usr/lib64/OpenMolcas/data/seward.prgm
/usr/lib64/OpenMolcas/data/single_aniso.prgm
/usr/lib64/OpenMolcas/data/slapaf.prgm
/usr/lib64/OpenMolcas/data/surfacehop.prgm
/usr/lib64/OpenMolcas/data/symmetrize.prgm
/usr/lib64/OpenMolcas/data/vibrot.prgm
/usr/lib64/OpenMolcas/data/wfa.prgm
/usr/lib64/OpenMolcas/doc
/usr/lib64/OpenMolcas/lib
/usr/lib64/OpenMolcas/lib/libmolcas.so
/usr/lib64/OpenMolcas/molcas.rte
/usr/lib64/OpenMolcas/python
/usr/lib64/OpenMolcas/python/abstract_flow.py
/usr/lib64/OpenMolcas/python/check_test.py
/usr/lib64/OpenMolcas/python/emil_grammar.py
/usr/lib64/OpenMolcas/python/emil_parse.py
/usr/lib64/OpenMolcas/python/export.py
/usr/lib64/OpenMolcas/python/imports.py
/usr/lib64/OpenMolcas/python/molcas_aux.py
/usr/lib64/OpenMolcas/python/molcas_wrapper.py
/usr/lib64/OpenMolcas/python/pack.py
/usr/lib64/OpenMolcas/python/python_parse.py
/usr/lib64/OpenMolcas/python/simpleeval.py
/usr/lib64/OpenMolcas/python/tee.py
/usr/lib64/OpenMolcas/python/validate.py
/usr/lib64/OpenMolcas/python/write_molcasrc.py
/usr/lib64/OpenMolcas/sbin
/usr/lib64/OpenMolcas/sbin/help_basis
/usr/lib64/OpenMolcas/sbin/help_doc
/usr/lib64/OpenMolcas/sbin/pymolcas
/usr/share/doc/OpenMolcas
/usr/share/doc/OpenMolcas/CONTRIBUTORS.md
/usr/share/licenses/OpenMolcas
/usr/share/licenses/OpenMolcas/LICENSE
References
Summary
In this tutorial we learn how to install OpenMolcas on Fedora 34 using yum and dnf.