How To Install quantum-espresso on CentOS 8
quantum-espresso is A suite for electronic-structure calculations and materials modeling
Introduction
In this tutorial we learn how to install quantum-espresso on CentOS 8.
What is quantum-espresso
QUANTUM ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Serial version. Includes iotk executables.
We can use yum or dnf to install quantum-espresso on CentOS 8. In this tutorial we discuss both methods but you only need to choose one of method to install quantum-espresso.
Install quantum-espresso 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 quantum-espresso using dnf by running the following command:
sudo dnf -y install quantum-espresso
Install quantum-espresso 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 quantum-espresso using yum by running the following command:
sudo yum -y install quantum-espresso
How To Uninstall quantum-espresso on CentOS 8
To uninstall only the quantum-espresso package we can use the following command:
sudo dnf remove quantum-espresso
quantum-espresso Package Contents on CentOS 8
/usr/bin/alpha2f.x
/usr/bin/average.x
/usr/bin/bands.x
/usr/bin/benchmark_libxc.x
/usr/bin/bse_main.x
/usr/bin/casino2upf.x
/usr/bin/cell2ibrav.x
/usr/bin/cp.x
/usr/bin/cpmd2upf.x
/usr/bin/cppp.x
/usr/bin/dist.x
/usr/bin/dos.x
/usr/bin/dynmat.x
/usr/bin/epa.x
/usr/bin/epsilon.x
/usr/bin/ev.x
/usr/bin/extract_core.x
/usr/bin/fd.x
/usr/bin/fd_ef.x
/usr/bin/fd_ifc.x
/usr/bin/fermi_proj.x
/usr/bin/fermi_velocity.x
/usr/bin/fhi2upf.x
/usr/bin/fix_upf.x
/usr/bin/fpmd2upf.x
/usr/bin/fqha.x
/usr/bin/fs.x
/usr/bin/gww.x
/usr/bin/gww_fit.x
/usr/bin/head.x
/usr/bin/hp.x
/usr/bin/ibrav2cell.x
/usr/bin/initial_state.x
/usr/bin/interpolate.x
/usr/bin/iotk
/usr/bin/iotk.x
/usr/bin/iotk_print_kinds.x
/usr/bin/kpoints.x
/usr/bin/lambda.x
/usr/bin/ld1.x
/usr/bin/manycp.x
/usr/bin/manypw.x
/usr/bin/matdyn.x
/usr/bin/molecularnexafs.x
/usr/bin/molecularpdos.x
/usr/bin/ncpp2upf.x
/usr/bin/neb.x
/usr/bin/oldcp2upf.x
/usr/bin/open_grid.x
/usr/bin/path_interpolation.x
/usr/bin/ph.x
/usr/bin/phcg.x
/usr/bin/plan_avg.x
/usr/bin/plotband.x
/usr/bin/plotproj.x
/usr/bin/plotrho.x
/usr/bin/pmw.x
/usr/bin/pp.x
/usr/bin/ppacf.x
/usr/bin/projwfc.x
/usr/bin/pw.x
/usr/bin/pw2bgw.x
/usr/bin/pw2critic.x
/usr/bin/pw2gw.x
/usr/bin/pw2wannier90.x
/usr/bin/pw4gww.x
/usr/bin/pwcond.x
/usr/bin/pwi2xsf.x
/usr/bin/q2qstar.x
/usr/bin/q2r.x
/usr/bin/q2trans.x
/usr/bin/q2trans_fd.x
/usr/bin/read_upf_tofile.x
/usr/bin/rrkj2upf.x
/usr/bin/simple.x
/usr/bin/simple_bse.x
/usr/bin/simple_ip.x
/usr/bin/spectra_correction.x
/usr/bin/sumpdos.x
/usr/bin/turbo_davidson.x
/usr/bin/turbo_eels.x
/usr/bin/turbo_lanczos.x
/usr/bin/turbo_spectrum.x
/usr/bin/upf2casino.x
/usr/bin/uspp2upf.x
/usr/bin/vdb2upf.x
/usr/bin/virtual_v2.x
/usr/bin/wannier_ham.x
/usr/bin/wannier_plot.x
/usr/bin/wfck2r.x
/usr/bin/wfdd.x
/usr/bin/xspectra.x
/usr/lib/.build-id
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/usr/share/licenses/quantum-espresso
/usr/share/licenses/quantum-espresso/License
References
Summary
In this tutorial we learn how to install quantum-espresso on CentOS 8 using yum and dnf.