BSD Ports

science/ergo 3.8.2_2 FreeBSD

Quantum chemistry program for large-scale atomic calculations

System
FreeBSD
Repository
FreeBSD ports
Maintainer
[email protected]
License
GPLv3
Categories
science
Package size
1371.2 KiB, 9156.5 KiB installed

Description

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. * Written in C++. * 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.

In the other systems

SystemPortVersion
FreeBSDscience/ergo3.8.2_2
OpenBSDnet/ergo2.19.1
DragonFlyscience/ergo3.8.2_2

Install

Binary package:

pkg install ergo

From the ports tree:

cd /usr/ports/science/ergo/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	ergo>0:science/ergo

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repositoryaarch64amd64armv6armv7i386
FreeBSD:14:latest3.8.2_23.8.2_2-3.8.2_23.8.2_2
FreeBSD:14:quarterly3.8.2_23.8.2_2n/a3.8.2_23.8.2_2
FreeBSD:15:latest3.8.2_23.8.2_2n/a3.8.2_23.8.2_2
FreeBSD:15:quarterly3.8.2_23.8.2_2n/an/an/a
FreeBSD:16:latest3.8.2_23.8.2_2n/an/an/a
FreeBSD:16:quarterlyn/an/an/an/an/a

Dependencies

As this port's Makefile names them.

Library 2

Test 1

The full lists below include those, and their dependencies in turn.

Build dependencies 12
Run dependencies 10

No port depends on this one.

Configuration

No options to configure.

USES
compiler:c++11-lang gmake localbase shebangfix
Service scripts
none
Conflicts with
ergo-irc-server

Files

pkg-plist 123
  • bin/ergo
  • share/ergo/basis/3-21++G
  • share/ergo/basis/3-21++Gs
  • share/ergo/basis/3-21G
  • share/ergo/basis/3-21Gs
  • share/ergo/basis/4-31G
  • share/ergo/basis/6-31++G
  • share/ergo/basis/6-31++Gs
  • share/ergo/basis/6-31++Gss
  • share/ergo/basis/6-31+G
  • share/ergo/basis/6-311++G_2d,2p_
  • share/ergo/basis/6-311++Gss
  • share/ergo/basis/6-311+Gs
  • share/ergo/basis/6-311G
  • share/ergo/basis/6-311Gs
  • share/ergo/basis/6-311Gss
  • share/ergo/basis/6-31G
  • share/ergo/basis/6-31Gfixed
  • share/ergo/basis/6-31Gs
  • share/ergo/basis/6-31Gss
  • share/ergo/basis/Ahlrichs-Coulomb-Fit
  • share/ergo/basis/Ahlrichs-TZV
  • share/ergo/basis/Ahlrichs-VDZ
  • share/ergo/basis/Ahlrichs-VTZ
  • share/ergo/basis/Ahlrichs-pVDZ
  • share/ergo/basis/AhlrichsDenFit
  • share/ergo/basis/AhlrichsVDZ
  • share/ergo/basis/AhlrichsVTZ
  • share/ergo/basis/Almlof-Taylor-ANO
  • share/ergo/basis/DunningDZ
  • share/ergo/basis/DunningTZ
  • share/ergo/basis/ECP
  • share/ergo/basis/ECP_pseudo
  • share/ergo/basis/GAMESS-PVTZ
  • share/ergo/basis/GAMESS-VTZ
  • share/ergo/basis/Huckel
  • share/ergo/basis/Huz-II
  • share/ergo/basis/Huz-III
  • share/ergo/basis/Huz-IIIsu3
  • share/ergo/basis/Huz-IIsu2
  • share/ergo/basis/Huz-IV
  • share/ergo/basis/Huz-IVsu4
  • share/ergo/basis/MIDI
  • share/ergo/basis/McLean-Chandler-VTZ
  • share/ergo/basis/NASA-Ames-ANO
  • share/ergo/basis/NQvD
  • share/ergo/basis/RoosAugDZANO
  • share/ergo/basis/STO-1G
  • share/ergo/basis/STO-2G
  • share/ergo/basis/STO-3G
  • share/ergo/basis/STO-6G
  • share/ergo/basis/Sadlej-pVTZ
  • share/ergo/basis/Sadlej-pVTZ-J
  • share/ergo/basis/Turbomole-DZ
  • share/ergo/basis/Turbomole-DZP
  • share/ergo/basis/Turbomole-QZV
  • share/ergo/basis/Turbomole-QZVP
  • share/ergo/basis/Turbomole-QZVPP
  • share/ergo/basis/Turbomole-SV
  • share/ergo/basis/Turbomole-SVP
  • share/ergo/basis/Turbomole-TZ
  • share/ergo/basis/Turbomole-TZP
  • share/ergo/basis/Turbomole-TZV
  • share/ergo/basis/Turbomole-TZVP
  • share/ergo/basis/Turbomole-TZVPP
  • share/ergo/basis/Turbomole-TZVPPP
  • share/ergo/basis/Wachtersa+f
  • share/ergo/basis/ano-1
  • share/ergo/basis/ano-2
  • share/ergo/basis/ano-3
  • share/ergo/basis/ano-4
  • share/ergo/basis/ano-5
  • share/ergo/basis/aug-cc-pCV5Z
  • share/ergo/basis/aug-cc-pCVDZ
  • share/ergo/basis/aug-cc-pCVQZ
  • share/ergo/basis/aug-cc-pCVTZ
  • share/ergo/basis/aug-cc-pCVTZ-CTOCD-uc
  • share/ergo/basis/aug-cc-pV5Z
  • share/ergo/basis/aug-cc-pV6Z
  • share/ergo/basis/aug-cc-pVDZ
  • share/ergo/basis/aug-cc-pVQZ
  • share/ergo/basis/aug-cc-pVTZ
  • share/ergo/basis/aug-cc-pVTZ-J
  • share/ergo/basis/aug-cc-pV_5+d_Z
  • share/ergo/basis/aug-cc-pV_6+d_Z
  • share/ergo/basis/aug-cc-pV_D+d_Z
  • share/ergo/basis/aug-cc-pV_Q+d_Z
  • share/ergo/basis/aug-cc-pV_T+d_Z
  • share/ergo/basis/aug-pV7Z
  • share/ergo/basis/cc-pCV5Z
  • share/ergo/basis/cc-pCVDZ
  • share/ergo/basis/cc-pCVQZ
  • share/ergo/basis/cc-pCVTZ
  • share/ergo/basis/cc-pV5Z
  • share/ergo/basis/cc-pV5Z-DK
  • share/ergo/basis/cc-pV5Zdenfit
  • share/ergo/basis/cc-pV6Z
  • share/ergo/basis/cc-pVDZ
  • share/ergo/basis/cc-pVDZ-DK
  • share/ergo/basis/cc-pVQZ

The first 100 are listed.

distinfo 1
FileSizeSHA256
ergo-3.8.2.tar.gz3.472124e+06534355444119f0723443465c6f0bd9b1803be8f58c87b6ea8031b5b9a51cd357
Master sites 1
  • http://www.ergoscf.org/source/tarfiles/

Commit history 0

No commits in the history this site was built from.