| Port details on branch 2022Q3 |
- ergo Quantum chemistry program for large-scale atomic calculations
- 3.8.2_1 science
 =0      3.8.2_1Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2020-05-14 01:05:40
- Last Update: 2024-01-01 11:49:51
- Commit Hash: f2489ab
- License: GPLv3
- WWW:
- http://www.ergoscf.org/
- 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.
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- Conflicts:
- CONFLICTS_INSTALL:
- Conflicts Matches:
-
There are no Conflicts Matches for this port. This is usually an error.
- To install the port:
- cd /usr/ports/science/ergo/ && make install clean
- To add the package, run one of these commands:
- pkg install science/ergo
- pkg install ergo
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: ergo
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1689826854
SHA256 (ergo-3.8.2.tar.gz) = 534355444119f0723443465c6f0bd9b1803be8f58c87b6ea8031b5b9a51cd357
SIZE (ergo-3.8.2.tar.gz) = 3472124
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- gmake>=4.3 : devel/gmake
- Test dependencies:
-
- bash : shells/bash
- Library dependencies:
-
- libblas.so : math/blas
- liblapack.so : math/lapack
- There are no ports dependent upon this port
Configuration Options:- ===> The following configuration options are available for ergo-3.8.2_1:
SSE=off: Use SSE optimized routines
===> Use 'make config' to modify these settings
- Options name:
- science_ergo
- USES:
- compiler:c++11-lang gmake localbase shebangfix
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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