How To Install votca-xtp-common on CentOS 8
votca-xtp-common is Architecture independent data files for VOTCA XTP
Introduction
In this tutorial we learn how to install votca-xtp-common on CentOS 8.
What is votca-xtp-common
Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic coarse-graining of various systems. The core is written in C++. This package contains architecture independent data files for VOTCA XTP.
We can use yum or dnf to install votca-xtp-common on CentOS 8. In this tutorial we discuss both methods but you only need to choose one of method to install votca-xtp-common.
Install votca-xtp-common on CentOS 8 Using dnf
Update yum database with dnf using the following command.
sudo dnf makecache --refresh
The output should look something like this:
CentOS Linux 8 - AppStream 43 kB/s | 4.3 kB 00:00
CentOS Linux 8 - BaseOS 65 kB/s | 3.9 kB 00:00
CentOS Linux 8 - ContinuousRelease 43 kB/s | 3.0 kB 00:00
CentOS Linux 8 - Extras 23 kB/s | 1.5 kB 00:00
CentOS Linux 8 - FastTrack 40 kB/s | 3.0 kB 00:00
CentOS Linux 8 - HighAvailability 36 kB/s | 3.9 kB 00:00
CentOS Linux 8 - Plus 24 kB/s | 1.5 kB 00:00
CentOS Linux 8 - PowerTools 50 kB/s | 4.3 kB 00:00
Extra Packages for Enterprise Linux Modular 8 - x86_64 13 kB/s | 9.2 kB 00:00
Extra Packages for Enterprise Linux 8 - x86_64 24 kB/s | 8.5 kB 00:00
Metadata cache created.
After updating yum database, We can install votca-xtp-common using dnf by running the following command:
sudo dnf -y install votca-xtp-common
Install votca-xtp-common on CentOS 8 Using yum
Update yum database with yum using the following command.
sudo yum makecache --refresh
The output should look something like this:
CentOS Linux 8 - AppStream 43 kB/s | 4.3 kB 00:00
CentOS Linux 8 - BaseOS 65 kB/s | 3.9 kB 00:00
CentOS Linux 8 - ContinuousRelease 43 kB/s | 3.0 kB 00:00
CentOS Linux 8 - Extras 23 kB/s | 1.5 kB 00:00
CentOS Linux 8 - FastTrack 40 kB/s | 3.0 kB 00:00
CentOS Linux 8 - HighAvailability 36 kB/s | 3.9 kB 00:00
CentOS Linux 8 - Plus 24 kB/s | 1.5 kB 00:00
CentOS Linux 8 - PowerTools 50 kB/s | 4.3 kB 00:00
Extra Packages for Enterprise Linux Modular 8 - x86_64 13 kB/s | 9.2 kB 00:00
Extra Packages for Enterprise Linux 8 - x86_64 24 kB/s | 8.5 kB 00:00
Metadata cache created.
After updating yum database, We can install votca-xtp-common using yum by running the following command:
sudo yum -y install votca-xtp-common
How To Uninstall votca-xtp-common on CentOS 8
To uninstall only the votca-xtp-common package we can use the following command:
sudo dnf remove votca-xtp-common
votca-xtp-common Package Contents on CentOS 8
/usr/share/licenses/votca-xtp-common
/usr/share/licenses/votca-xtp-common/LICENSE.md
/usr/share/votca/xtp
/usr/share/votca/xtp/basis_sets
/usr/share/votca/xtp/basis_sets/3-21G.xml
/usr/share/votca/xtp/basis_sets/6-311++G(2p,2d).xml
/usr/share/votca/xtp/basis_sets/6-311++G.xml
/usr/share/votca/xtp/basis_sets/6-311+G(2d,p).xml
/usr/share/votca/xtp/basis_sets/6-311+G**.xml
/usr/share/votca/xtp/basis_sets/6-311G.xml
/usr/share/votca/xtp/basis_sets/6-31G**.xml
/usr/share/votca/xtp/basis_sets/6-31G.xml
/usr/share/votca/xtp/basis_sets/Weigend_coulomb_fitting.xml
/usr/share/votca/xtp/basis_sets/ahlrichs_coulomb_fitting.xml
/usr/share/votca/xtp/basis_sets/aug-cc-pvdz.xml
/usr/share/votca/xtp/basis_sets/aug-cc-pvqz.xml
/usr/share/votca/xtp/basis_sets/aug-cc-pvtz.xml
/usr/share/votca/xtp/basis_sets/aux-aug-cc-pvdz.xml
/usr/share/votca/xtp/basis_sets/aux-aug-cc-pvqz.xml
/usr/share/votca/xtp/basis_sets/aux-aug-cc-pvtz.xml
/usr/share/votca/xtp/basis_sets/aux-cc-pv5z.xml
/usr/share/votca/xtp/basis_sets/aux-cc-pvdz.xml
/usr/share/votca/xtp/basis_sets/aux-cc-pvqz.xml
/usr/share/votca/xtp/basis_sets/aux-cc-pvtz.xml
/usr/share/votca/xtp/basis_sets/aux-def2-qzvp.xml
/usr/share/votca/xtp/basis_sets/aux-def2-qzvpp.xml
/usr/share/votca/xtp/basis_sets/aux-def2-qzvppd.xml
/usr/share/votca/xtp/basis_sets/aux-def2-sv(p).xml
/usr/share/votca/xtp/basis_sets/aux-def2-svp.xml
/usr/share/votca/xtp/basis_sets/aux-def2-svpd.xml
/usr/share/votca/xtp/basis_sets/aux-def2-tzvp.xml
/usr/share/votca/xtp/basis_sets/aux-def2-tzvpd.xml
/usr/share/votca/xtp/basis_sets/aux-def2-tzvpp.xml
/usr/share/votca/xtp/basis_sets/aux-def2-tzvppd.xml
/usr/share/votca/xtp/basis_sets/aux-ubecppol.xml
/usr/share/votca/xtp/basis_sets/aux-ubecppol_0.2.xml
/usr/share/votca/xtp/basis_sets/cc-pvdz.xml
/usr/share/votca/xtp/basis_sets/cc-pvqz.xml
/usr/share/votca/xtp/basis_sets/cc-pvtz.xml
/usr/share/votca/xtp/basis_sets/def2-qzvp.xml
/usr/share/votca/xtp/basis_sets/def2-qzvpd.xml
/usr/share/votca/xtp/basis_sets/def2-qzvpp.xml
/usr/share/votca/xtp/basis_sets/def2-qzvppd.xml
/usr/share/votca/xtp/basis_sets/def2-sv(p).xml
/usr/share/votca/xtp/basis_sets/def2-svp.xml
/usr/share/votca/xtp/basis_sets/def2-svpd.xml
/usr/share/votca/xtp/basis_sets/def2-tzvp.xml
/usr/share/votca/xtp/basis_sets/def2-tzvpd.xml
/usr/share/votca/xtp/basis_sets/def2-tzvpp.xml
/usr/share/votca/xtp/basis_sets/def2-tzvppd.xml
/usr/share/votca/xtp/basis_sets/optaux-aug-cc-pvdz.xml
/usr/share/votca/xtp/basis_sets/optaux-aug-cc-pvqz.xml
/usr/share/votca/xtp/basis_sets/optaux-aug-cc-pvtz.xml
/usr/share/votca/xtp/basis_sets/ubecp.xml
/usr/share/votca/xtp/basis_sets/ubecppol.xml
/usr/share/votca/xtp/basis_sets/ubecppoldiff.xml
/usr/share/votca/xtp/basis_sets/ubecppoldiff_s.xml
/usr/share/votca/xtp/benchmark
/usr/share/votca/xtp/benchmark/CTestTestfile.cmake
/usr/share/votca/xtp/benchmark/Geometries_ThielSet
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/nucleobases
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/nucleobases/adenine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/nucleobases/cytosine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/nucleobases/thymine.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/nucleobases/uracil.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz
/usr/share/votca/xtp/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz
/usr/share/votca/xtp/benchmark/Makefile
/usr/share/votca/xtp/benchmark/cmake_install.cmake
/usr/share/votca/xtp/benchmark/dftgwbse.xml
/usr/share/votca/xtp/benchmark/gwbse.xml
/usr/share/votca/xtp/benchmark/xtp_benchmark
/usr/share/votca/xtp/benchmark/xtp_benchmark.out
/usr/share/votca/xtp/benchmark/xtpdft.xml
/usr/share/votca/xtp/ecps
/usr/share/votca/xtp/ecps/CRENBL_ECP.xml
/usr/share/votca/xtp/ecps/ECP2SDF.xml
/usr/share/votca/xtp/ecps/SBKJC_ECP.xml
/usr/share/votca/xtp/ecps/corelevels.xml
/usr/share/votca/xtp/ecps/ecp.xml
/usr/share/votca/xtp/packages
/usr/share/votca/xtp/packages/bsecoupling.xml
/usr/share/votca/xtp/packages/esp2multipole.xml
/usr/share/votca/xtp/packages/gaussian.xml
/usr/share/votca/xtp/packages/gaussian_iqm_pair.xml
/usr/share/votca/xtp/packages/gwbse.xml
/usr/share/votca/xtp/packages/gwbse_iqm_pair.xml
/usr/share/votca/xtp/packages/nwchem.xml
/usr/share/votca/xtp/packages/orca.xml
/usr/share/votca/xtp/packages/orca_iqm_pair.xml
/usr/share/votca/xtp/packages/polar.xml
/usr/share/votca/xtp/packages/xtpdft.xml
/usr/share/votca/xtp/xml
/usr/share/votca/xtp/xml/apdft.xml
/usr/share/votca/xtp/xml/coupling.xml
/usr/share/votca/xtp/xml/dftgwbse.xml
/usr/share/votca/xtp/xml/eanalyze.xml
/usr/share/votca/xtp/xml/einternal.xml
/usr/share/votca/xtp/xml/eqm.xml
/usr/share/votca/xtp/xml/excitoncoupling.xml
/usr/share/votca/xtp/xml/gencube.xml
/usr/share/votca/xtp/xml/ianalyze.xml
/usr/share/votca/xtp/xml/iexcitoncl.xml
/usr/share/votca/xtp/xml/iimport.xml
/usr/share/votca/xtp/xml/iqm.xml
/usr/share/votca/xtp/xml/kmclifetime.xml
/usr/share/votca/xtp/xml/kmcmultiple.xml
/usr/share/votca/xtp/xml/log2mps.xml
/usr/share/votca/xtp/xml/map.xml
/usr/share/votca/xtp/xml/mapchecker.xml
/usr/share/votca/xtp/xml/molpol.xml
/usr/share/votca/xtp/xml/neighborlist.xml
/usr/share/votca/xtp/xml/options.xml
/usr/share/votca/xtp/xml/partialcharges.xml
/usr/share/votca/xtp/xml/qmmm.xml
/usr/share/votca/xtp/xml/sandbox.xml
/usr/share/votca/xtp/xml/spectrum.xml
/usr/share/votca/xtp/xml/vaverage.xml
References
Summary
In this tutorial we learn how to install votca-xtp-common on CentOS 8 using yum and dnf.
