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

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Branch: CURRENT, Version: 2.3.1nb12, Package name: mpqc-2.3.1nb12, 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:

Filesize: 2462.297 KB

Version history: (Expand)

CVS history: (Expand)


   2022-06-28 13:38:00 by Thomas Klausner | Files touched by this commit (3952) 
Log message:
*: recursive bump for perl 5.36
   2021-10-26 12:03:45 by Nia Alarie | Files touched by this commit (73) 
Log message:
biology: Replace RMD160 checksums with BLAKE2s checksums

All checksums have been double-checked against existing RMD160 and
SHA512 hashes
   2021-10-07 15:19:44 by Nia Alarie | Files touched by this commit (73) 
Log message:
biology: Remove SHA1 hashes for distfiles
   2021-05-24 21:56:06 by Thomas Klausner | Files touched by this commit (3575) 
Log message:
*: recursive bump for perl 5.34
   2020-10-12 23:52:05 by Jason Bacon | Files touched by this commit (87) 
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) 
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) 
Log message:
Bump PKGREVISIONs for perl 5.30.0