aces3_3.0.8-6_i386.deb


Advertisement

Description

aces3 - Advanced Concepts in Electronic Structure III

Property Value
Distribution Debian 10 (Buster)
Repository Debian Main i386
Package filename aces3_3.0.8-6_i386.deb
Package name aces3
Package version 3.0.8
Package release 6
Package architecture i386
Package type deb
Category role::program science
Homepage https://www.qtp.ufl.edu/ACES
License -
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Download size 39.07 MB
Installed size 131.28 MB
ACESIII is an electronic structure calculation program with a focus on
correlated methods.  It is the parallel successor to ACESII, employing the
Super Instruction Assembly Language (SIAL) as parallelization framework.
Features include:
Energies, analytic gradients and analytic hessians for the following methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
* Second-order Moeller-Plesset pertubation theory (MP2)
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples (CCSD(T))
* Quadratic configuration-interaction singles and doubles (QCISD)
Excited states can be calculated by the following methods:
* Qadratic configuration interaction singles and doubles
* Coupled cluster equation-of-motion (EOM-CC)
It also includes an internal coordinate geometry optimizer.  If analytic
gradients are not available, numerical gradients via finite differences are
used.

Alternatives

Package Version Architecture Repository
aces3_3.0.8-6_amd64.deb 3.0.8 amd64 Debian Main
aces3 - - -

Requires

Name Value
aces3-data >= 3.0.8
libblas.so.3 -
libblas3 -
libc6 >= 2.7
libgcc1 >= 1:4.2
libgfortran5 >= 8
liblapack.so.3 -
liblapack3 -
libopenmpi3 -
libquadmath0 >= 4.6
libstdc++6 >= 5.2

Download

Type URL
Mirror ftp.br.debian.org
Binary Package aces3_3.0.8-6_i386.deb
Source Package aces3

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install aces3 deb package:
    # sudo apt-get install aces3

Files

Path
/usr/bin/sial
/usr/bin/xaces3
/usr/share/doc/aces3/changelog.Debian.gz
/usr/share/doc/aces3/copyright

Changelog

2018-12-04 - Alastair McKinstry <mckinstry@debian.org>
aces3 (3.0.8-6) unstable; urgency=medium
* Rebuild against latest openmpi to fix FTBFS on mult. arches
* Standards-Version: 4.2.1
* make build more verbose by default
* Point VCS-* to salsa.d.o, homepage to https version
* Set aces3-data to Multi-Arch: foreign
2016-09-10 - Alastair McKinstry <mckinstry@debian.org>
aces3 (3.0.8-5.1) unstable; urgency=medium
* Non-maintainer upload.
* Fix obsolete use of libgfortranbegin. Closes: #831164.
2015-11-22 - Michael Banck <mbanck@debian.org>
aces3 (3.0.8-5) unstable; urgency=medium
* debian/patches/makefile_show_output.patch: New patch, makes the Makefiles
no longer supress general output and errors (Closes: #794782).
* debian/rules (override_dh_auto_clean): Remove config.h.
* debian/control (DM-Upload-Allowed): Removed.
* debian/control (Standards-Version): Bumped to 3.9.6.
2014-11-09 - Michael Banck <mbanck@debian.org>
aces3 (3.0.8-4) unstable; urgency=medium
* debian/rules (FFLAGS1): Remove quotes (Closes: #767498).
2014-11-09 - Michael Banck <mbanck@debian.org>
aces3 (3.0.8-3) unstable; urgency=medium
* debian/rules: Move FFLAGS1 from override_dh_auto_configure to a top-level
variable (Closes: #767498). 
2014-11-08 - Michael Banck <mbanck@debian.org>
aces3 (3.0.8-2) unstable; urgency=medium
* debian/rules (override_dh_auto_configure): Set FFLAGS1 for F90 source
files, including -ffunction-sections to fix FTBFS errors on armhf and
arm64 (Closes: #767498).
* debian/rules (override_dh_auto_configure): Remove superfluous -lmpi_cxx and
-lstdc++ from GNULIBS, fixing an FTBFS error on s390x (Closes: #767498).
* debian/control (aces3-data): Add Replaces for aces3 package prior to the
-data splitup (Closes: #768212).

See Also

Package Description
acetoneiso_2.4-3_i386.deb feature-rich application to mount and manage CD and DVD images
acfax_981011-17+b1_i386.deb Receive faxes using your radio and sound card
acheck-rules_0.3.3_all.deb Basic rules for acheck
acheck_0.5.7_all.deb Check common localisation mistakes
achilles_2-9_i386.deb Artificial life and evolution simulator
ack_2.24-1_all.deb grep-like program specifically for large source trees
acl2-books-certs_8.0dfsg-1_all.deb Computational Logic for Applicative Common Lisp: library certificates
acl2-books-source_8.0dfsg-1_all.deb Computational Logic for Applicative Common Lisp: library sources
acl2-books_8.0dfsg-1_i386.deb Computational Logic for Applicative Common Lisp: compiled libraries
acl2-doc_8.0dfsg-1_all.deb Computational Logic for Applicative Common Lisp: documentation
acl2-emacs_8.0dfsg-1_all.deb Computational Logic for Applicative Common Lisp: emacs interface
acl2-infix-source_8.0dfsg-1_all.deb Computational Logic for Applicative Common Lisp: infix source
acl2-infix_8.0dfsg-1_i386.deb Computational Logic for Applicative Common Lisp: infix interface
acl2-source_8.0dfsg-1_all.deb Computational Logic for Applicative Common Lisp: source files
acl2_8.0dfsg-1_i386.deb Computational Logic for Applicative Common Lisp: main binary
Advertisement
Advertisement