How To Install ergo on Fedora 34

ergo is A program for large-scale self-consistent field calculations

Introduction

In this tutorial we learn how to install ergo on Fedora 34.

What is `ergo`

Ergo is a quantum chemistry program for large-scale self-consistent field calculations. Key features of the Ergo program * Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory. * Uses Gaussian basis sets. * Both core and valence electrons are included in the calculations. * Both restricted and unrestricted models are implemented for energy calculations. * Implements a broad range of both pure and hybrid Kohn-Sham density functionals. * Employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. * Linear scaling is achieved not only in terms of CPU usage but also memory utilization. * The time consuming parts of the code are currently parallelized using the shared-memory paradigm. Linear response calculations of polarizabilities and excitation energies are possible for the restricted reference density, although complete linear scaling is in the current implementation not achieved since full dense matrices are still used in parts of the linear response implementation.

We can use yum or dnf to install ergo on Fedora 34. In this tutorial we discuss both methods but you only need to choose one of method to install ergo.

Install ergo 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 ergo using dnf by running the following command:

sudo dnf -y install ergo

Install ergo 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 ergo using yum by running the following command:

sudo yum -y install ergo

How To Uninstall ergo on Fedora 34

To uninstall only the ergo package we can use the following command:

sudo dnf remove ergo

ergo Package Contents on Fedora 34

/usr/bin/ergo
/usr/lib/.build-id
/usr/lib/.build-id/a8
/usr/lib/.build-id/a8/d3c48e53f4f35d6f621b5e525687a182333341
/usr/share/doc/ergo
/usr/share/doc/ergo/README
/usr/share/doc/ergo/ergo_release_notes_3_8.txt
/usr/share/ergo
/usr/share/ergo/basis
/usr/share/ergo/basis/3-21++G
/usr/share/ergo/basis/3-21++Gs
/usr/share/ergo/basis/3-21G
/usr/share/ergo/basis/3-21Gs
/usr/share/ergo/basis/4-31G
/usr/share/ergo/basis/6-31++G
/usr/share/ergo/basis/6-31++Gs
/usr/share/ergo/basis/6-31++Gss
/usr/share/ergo/basis/6-31+G
/usr/share/ergo/basis/6-311++Gss
/usr/share/ergo/basis/6-311+Gs
/usr/share/ergo/basis/6-311G
/usr/share/ergo/basis/6-311Gs
/usr/share/ergo/basis/6-311Gss
/usr/share/ergo/basis/6-31G
/usr/share/ergo/basis/6-31Gfixed
/usr/share/ergo/basis/6-31Gs
/usr/share/ergo/basis/6-31Gss
/usr/share/ergo/basis/Ahlrichs-Coulomb-Fit
/usr/share/ergo/basis/Ahlrichs-TZV
/usr/share/ergo/basis/Ahlrichs-VDZ
/usr/share/ergo/basis/Ahlrichs-VTZ
/usr/share/ergo/basis/Ahlrichs-pVDZ
/usr/share/ergo/basis/AhlrichsDenFit
/usr/share/ergo/basis/AhlrichsVDZ
/usr/share/ergo/basis/AhlrichsVTZ
/usr/share/ergo/basis/Almlof-Taylor-ANO
/usr/share/ergo/basis/DunningDZ
/usr/share/ergo/basis/DunningTZ
/usr/share/ergo/basis/ECP
/usr/share/ergo/basis/ECP_pseudo
/usr/share/ergo/basis/GAMESS-PVTZ
/usr/share/ergo/basis/GAMESS-VTZ
/usr/share/ergo/basis/Huckel
/usr/share/ergo/basis/Huz-II
/usr/share/ergo/basis/Huz-III
/usr/share/ergo/basis/Huz-IIIsu3
/usr/share/ergo/basis/Huz-IIsu2
/usr/share/ergo/basis/Huz-IV
/usr/share/ergo/basis/Huz-IVsu4
/usr/share/ergo/basis/MIDI
/usr/share/ergo/basis/McLean-Chandler-VTZ
/usr/share/ergo/basis/NASA-Ames-ANO
/usr/share/ergo/basis/NQvD
/usr/share/ergo/basis/RoosAugDZANO
/usr/share/ergo/basis/STO-1G
/usr/share/ergo/basis/STO-2G
/usr/share/ergo/basis/STO-3G
/usr/share/ergo/basis/STO-6G
/usr/share/ergo/basis/Sadlej-pVTZ
/usr/share/ergo/basis/Sadlej-pVTZ-J
/usr/share/ergo/basis/Turbomole-DZ
/usr/share/ergo/basis/Turbomole-DZP
/usr/share/ergo/basis/Turbomole-QZV
/usr/share/ergo/basis/Turbomole-QZVP
/usr/share/ergo/basis/Turbomole-QZVPP
/usr/share/ergo/basis/Turbomole-SV
/usr/share/ergo/basis/Turbomole-SVP
/usr/share/ergo/basis/Turbomole-TZ
/usr/share/ergo/basis/Turbomole-TZP
/usr/share/ergo/basis/Turbomole-TZV
/usr/share/ergo/basis/Turbomole-TZVP
/usr/share/ergo/basis/Turbomole-TZVPP
/usr/share/ergo/basis/Turbomole-TZVPPP
/usr/share/ergo/basis/Wachtersa+f
/usr/share/ergo/basis/ano-1
/usr/share/ergo/basis/ano-2
/usr/share/ergo/basis/ano-3
/usr/share/ergo/basis/ano-4
/usr/share/ergo/basis/ano-5
/usr/share/ergo/basis/aug-cc-pCV5Z
/usr/share/ergo/basis/aug-cc-pCVDZ
/usr/share/ergo/basis/aug-cc-pCVQZ
/usr/share/ergo/basis/aug-cc-pCVTZ
/usr/share/ergo/basis/aug-cc-pCVTZ-CTOCD-uc
/usr/share/ergo/basis/aug-cc-pV(5+d)Z
/usr/share/ergo/basis/aug-cc-pV(6+d)Z
/usr/share/ergo/basis/aug-cc-pV(D+d)Z
/usr/share/ergo/basis/aug-cc-pV(Q+d)Z
/usr/share/ergo/basis/aug-cc-pV(T+d)Z
/usr/share/ergo/basis/aug-cc-pV5Z
/usr/share/ergo/basis/aug-cc-pV6Z
/usr/share/ergo/basis/aug-cc-pVDZ
/usr/share/ergo/basis/aug-cc-pVQZ
/usr/share/ergo/basis/aug-cc-pVTZ
/usr/share/ergo/basis/aug-cc-pVTZ-J
/usr/share/ergo/basis/aug-pV7Z
/usr/share/ergo/basis/cc-pCV5Z
/usr/share/ergo/basis/cc-pCVDZ
/usr/share/ergo/basis/cc-pCVQZ
/usr/share/ergo/basis/cc-pCVTZ
/usr/share/ergo/basis/cc-pV(5+d)Z
/usr/share/ergo/basis/cc-pV(6+d)Z
/usr/share/ergo/basis/cc-pV(D+d)Z
/usr/share/ergo/basis/cc-pV(Q+d)Z
/usr/share/ergo/basis/cc-pV(T+d)Z
/usr/share/ergo/basis/cc-pV5Z
/usr/share/ergo/basis/cc-pV5Z-DK
/usr/share/ergo/basis/cc-pV5Zdenfit
/usr/share/ergo/basis/cc-pV6Z
/usr/share/ergo/basis/cc-pVDZ
/usr/share/ergo/basis/cc-pVDZ-DK
/usr/share/ergo/basis/cc-pVQZ
/usr/share/ergo/basis/cc-pVQZ-DK
/usr/share/ergo/basis/cc-pVQZdenfit
/usr/share/ergo/basis/cc-pVTZ
/usr/share/ergo/basis/cc-pVTZ-DK
/usr/share/ergo/basis/cc-pVTZdenfit
/usr/share/ergo/basis/cc-pwCV5Z
/usr/share/ergo/basis/cc-pwCVDZ
/usr/share/ergo/basis/cc-pwCVQZ
/usr/share/ergo/basis/cc-pwCVTZ
/usr/share/ergo/basis/ecp-sdd-DZ
/usr/share/ergo/basis/ecp-sdd-pseudo
/usr/share/ergo/basis/hybrid-guess-basis
/usr/share/ergo/basis/japrtano
/usr/share/ergo/basis/pV6Z
/usr/share/ergo/basis/pV7Z
/usr/share/ergo/basis/raf-r
/usr/share/ergo/basis/sad-J
/usr/share/ergo/basis/sadlej
/usr/share/licenses/ergo
/usr/share/licenses/ergo/COPYING
/usr/share/licenses/ergo/ergo_license_long.txt

References

ergo website

Summary

In this tutorial we learn how to install ergo on Fedora 34 using yum and dnf.