aces3_3.0.8-4_amd64.deb


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Description

aces3 - Advanced Concepts in Electronic Structure III

Property Value
Distribution Debian 8 (Jessie)
Repository Debian Main amd64
Package name aces3
Package version 3.0.8
Package release 4
Package architecture amd64
Package type deb
Installed size 89.73 KB
Download size 42.14 MB
Official Mirror ftp.br.debian.org
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_3.0.8-4_i386.deb 3.0.8 i386 Debian Main
aces3 - - -

Requires

Name Value
aces3-data >= 3.0.8
libblas.so.3 -
libblas3 -
libc6 >= 2.14
libgcc1 >= 1:4.1.1
libgfortran3 >= 4.6
libhwloc5 >= 1.10.0
liblapack.so.3 -
liblapack3 -
libopenmpi1.6 -
libquadmath0 >= 4.6
libstdc++6 >= 4.4.0

Download

Type URL
Binary Package aces3_3.0.8-4_amd64.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

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).
2014-10-26 - Michael Banck <mbanck@debian.org>
aces3 (3.0.8-1) unstable; urgency=medium
* New upstream release.
* debian/patches/default_directories.patch: Updated.
* debian/patches/testsuite_input.patch: Likewise.
* debian/patches/makefile_distclean.patch: Likewise.
* debian/patches/testsuite_prepare.patch: Likewise.
* debian/patches/divide-by-zero-error_fix.patch: Likewise.
* debian/patches/exit_impossible_seq_jobs_gracefully.patch: Likewise.
* debian/patches/ignore_invalid_message_type_nind.patch: Likewise.
* debian/patches/fix_format_not_string.patch: Likewise.
* debian/patches/testsuite_quicktests.patch: Likewise.
* debian/patches/fix_binary_characters_in_output.patch: Likewise.
* debian/patches/testsuite_compare.patch: Likewise.
* debian/patches/compile_error.patch: Removed, no longer needed.
* debian/patches/fix_compile_errors.patch: New patch, fixes compile errors
introduced in new upstream version.
* debian/patches/fix_autoconf.patch: New patch, fixes issues with AC_SUBST
ordering and adds some missing Makefiles to AC_CONFIG_FILES.
* debian/rules (override_dh_auto_clean, override_dh_auto_configure): Adjust
for new location of dup directory and include a couple of more Fortran
files which are newly required in the new upstream version.
* debian/rules (override_dh_auto_configure): Run dh_auto_configure.
* debian/patches/patches/testsuite_quicktests.patch: Delete newly created
runtests-quick script as well.
* debian/patches/makefile_distclean.patch: Removed Fortran90 .mod files from
oed_F12 and erd_F12 directories, as well as a couple of new uncleaned files.
* debian/rules (override_dh_auto_clean): Remove auto-generated Makefiles.
* debian/patches/makeflags.patch: Removed, no longer needed.
* debian/patches/fix_read_after_eof.patch: New patch, fixes runtime errors
when writing ZMAT.AUTO.
* debian/patches/fix_corrupted_jobabort_variable.patch: New patch, fixes a
memory corruption leading to early aborts of compute jobs.
* debian/patches/update_version.patch: New patch, update version number.
* debian/patches/mem_alloc.patch: New patch, replaces the new and 64bit-only
memory allocation with the code from version 3.0.7.
* debian/rules (override_dh_auto_clean): Make sure all .sio source files are
removed on clean.
2014-10-13 - Michael Banck <mbanck@debian.org>
aces3 (3.0.7-1) unstable; urgency=medium
* New upstream release.
* debian/patches/makeflags.patch: Updated.
* debian/patches/makefile_distclean.patch: Likewise.
* debian/patches/exit_impossible_seq_jobs_gracefully.patch: Likewise.
* debian/patches/fix_binary_characters_in_output.patch: Likewise.
* debian/patches/compile_error.patch: New patch, fixes compile errors.
* debian/control (aces3/Depends): Fixed depends on aces3-data.

See Also

Package Description
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acl2-emacs_6.5-2_all.deb Computational Logic for Applicative Common Lisp: emacs interface
acl2-infix-source_6.5-2_all.deb Computational Logic for Applicative Common Lisp: infix source
acl2-infix_6.5-2_amd64.deb Computational Logic for Applicative Common Lisp: infix interface
acl2-source_6.5-2_all.deb Computational Logic for Applicative Common Lisp: source files
acl2_6.5-2_amd64.deb Computational Logic for Applicative Common Lisp: main binary
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