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Add SHA512 digests for distfiles for biology category. Existing SHA1 digests verified, all found to be the same on the machine holding the existing distfiles (morden). Existing SHA1 digests retained for now as an audit trail.
2015-11-02 19:42:20 +01:00
$NetBSD: distinfo,v 1.3 2015/11/02 18:42:22 agc Exp $
Import MPQC 2.3.1 as biology/mpqc 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.
2013-03-16 13:43:26 +01:00
SHA1 (mpqc-2.3.1.tar.bz2) = f89fcbe6e07e90abe02fc21dbce045a2a749f65d
RMD160 (mpqc-2.3.1.tar.bz2) = 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f
Add SHA512 digests for distfiles for biology category. Existing SHA1 digests verified, all found to be the same on the machine holding the existing distfiles (morden). Existing SHA1 digests retained for now as an audit trail.
2015-11-02 19:42:20 +01:00
SHA512 (mpqc-2.3.1.tar.bz2) = 34f24f72c6c0024e72d47c7fd17927ca2a88020b30d22a791954fbc933f67ed6dd6741ee8a80ddd4fdb007f1a357b5f5ea7fc284cab85474bf60e9f29aaaa747
Import MPQC 2.3.1 as biology/mpqc 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.
2013-03-16 13:43:26 +01:00
Size (mpqc-2.3.1.tar.bz2) = 2521392 bytes
Fix extraction of rpath options from Fortran linker.
2013-11-29 13:53:26 +01:00
SHA1 (patch-configure) = 068fd398204ebae1d9373db0dc83c88344f20b99
Import MPQC 2.3.1 as biology/mpqc 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.
2013-03-16 13:43:26 +01:00
SHA1 (patch-configure.in) = 6c72b054c278b3ea10bbe30ba16c480afe08dc3c
SHA1 (patch-src_bin_mpqc_ccarunproc) = 3ba0297fcda9b0a105bd1f04dea6345569a47ffe
SHA1 (patch-src_bin_mpqc_mpqcrunproc) = f005f8eef684f2b12e27211865f726faabd59ee9
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