./biology/mpqc, The Massively Parallel Quantum Chemistry Program

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Branch: CURRENT, Version: 2.3.1nb10, Package name: mpqc-2.3.1nb10, Maintainer: asau

MPQC is the Massively Parallel Quantum Chemistry Program.
It computes properties of atoms and molecules from first
principles using the time independent Schroedinger equation.
It runs on a wide range of architectures ranging from single
many-core computers to massively parallel computers. Its design
is object oriented, using the C++ programming language.

Capabilities

* Closed shell, unrestricted and general restricted open shell
Hartree-Fock energies and gradients
* Closed shell, unrestricted and general restricted open shell
density functional theory energies and gradients
* Second order open shell perturbation theory (OPT2[2]) and
Z-averaged perturbation theory (ZAPT2) energies.
* Second order closed shell Moller-Plesset perturbation
theory energies and gradients.
* Second order Moller-Plesset perturbation theory
including an R12/F12 correlation factor. Energies of closed-
and open-shell systems are supported.
* Explicitly-correlated R12/F12 coupled-cluster methods via
interface to Psi3 code and via native (experimental)
implementation.
* Explicitly-correlated multireference methods (MRCI, CASPT2)
via interfaces to GAMESS and MOLCAS codes.
* Robust internal coordinate geometry optimizer that efficiently
optimizes molecules with many degrees of freedom. Nearly
arbitrary internal coordinate constraints can be handled.


Required to run:
[lang/perl5] [math/lapack] [math/blas] [devel/libf2c]

Required to build:
[math/libint] [devel/libtool-fortran] [pkgtools/cwrappers]

Master sites:

SHA1: f89fcbe6e07e90abe02fc21dbce045a2a749f65d
RMD160: 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f
Filesize: 2462.297 KB

Version history: (Expand)


CVS history: (Expand)


   2020-10-12 23:52:05 by Jason Bacon | Files touched by this commit (87) | Package updated
Log message:
math/blas, math/lapack: Install interchangeable BLAS system

Install the new interchangeable BLAS system created by Thomas Orgis,
currently supporting Netlib BLAS/LAPACK, OpenBLAS, cblas, lapacke, and
Apple's Accelerate.framework.  This system allows the user to select any
BLAS implementation without modifying packages or using package options, by
setting PKGSRC_BLAS_TYPES in mk.conf. See mk/blas.buildlink3.mk for details.

This commit should not alter behavior of existing packages as the system
defaults to Netlib BLAS/LAPACK, which until now has been the only supported
implementation.

Details:

Add new mk/blas.buildlink3.mk for inclusion in dependent packages
Install compatible Netlib math/blas and math/lapack packages
Update math/blas and math/lapack MAINTAINER approved by adam@
OpenBLAS, cblas, and lapacke will follow in separate commits
Update direct dependents to use mk/blas.buildlink3.mk
Perform recursive revbump
   2020-08-31 20:13:29 by Thomas Klausner | Files touched by this commit (3631) | Package updated
Log message:
*: bump PKGREVISION for perl-5.32.
   2019-11-02 23:09:01 by Roland Illig | Files touched by this commit (10)
Log message:
biology: align variable assignments

pkglint -Wall -F --only aligned --only indent -r
   2019-08-11 15:25:21 by Thomas Klausner | Files touched by this commit (3557) | Package updated
Log message:
Bump PKGREVISIONs for perl 5.30.0
   2018-08-22 11:48:07 by Thomas Klausner | Files touched by this commit (3558)
Log message:
Recursive bump for perl5-5.28.0
   2018-01-01 02:16:43 by Roland Illig | Files touched by this commit (1)
Log message:
Cleanup: replace curly braces with parentheses.
   2016-07-09 08:39:18 by Thomas Klausner | Files touched by this commit (1068) | Package updated
Log message:
Bump PKGREVISION for perl-5.24.0 for everything mentioning perl.
   2016-01-04 00:08:35 by Aleksej Saushev | Files touched by this commit (1)
Log message:
If we have started forcing another Fortran compiler (like for MOPAC7
in biology/mopac), force it here too.