How To Install quantum-espresso on Rocky Linux 8

In this tutorial we learn how to install quantum-espresso on Rocky Linux 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 Rocky Linux 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 Rocky Linux 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 Rocky Linux 8 Using dnf

Update yum database with dnf using the following command.

sudo dnf makecache --refresh

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 Rocky Linux 8 Using yum

Update yum database with yum using the following command.

sudo yum makecache --refresh

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 Rocky Linux 8

To uninstall only the quantum-espresso package we can use the following command:

sudo dnf remove quantum-espresso

quantum-espresso Package Contents on Rocky Linux 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/lib/.build-id/87
/usr/lib/.build-id/87/668d454dd0ec4cc95cca3be7e8bd94ba0adea6
/usr/lib/.build-id/87/c014bd2189ffa9a0721d75decfaac6b4216454
/usr/lib/.build-id/88
/usr/lib/.build-id/88/6f20a397118dacf22916df9b8b83aab1cc55b6
/usr/lib/.build-id/89
/usr/lib/.build-id/89/08941100074ebff2216bc7351a9762151d2de4
/usr/lib/.build-id/8b
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/usr/lib/.build-id/fe
/usr/lib/.build-id/fe/512579960c0a71e8b9a62ff4723281d0b69c1d
/usr/share/licenses/quantum-espresso
/usr/share/licenses/quantum-espresso/License

References

quantum-espresso website

Summary

In this tutorial we learn how to install quantum-espresso on Rocky Linux 8 using yum and dnf.