pkgsrc - [no description]

Age	Commit message (Collapse)	Author	Files	Lines
2013-05-31	Bump all packages for perl-5.18, that	wiz	1	-1/+2
	a) refer 'perl' in their Makefile, or b) have a directory name of p5-, or c) have any dependency on any p5- package Like last time, where this caused no complaints.
2013-04-08	Revert pkglint-induced nonsense.	asau	1	-22/+26

2013-04-07	Edited DESCR in the case of:	rodent	1	-26/+22
	File too long (should be no more than 24 lines). Line too long (should be no more than 80 characters). Trailing empty lines. Trailing white-space. Trucated the long files as best as possible while preserving the most info contained in them.
2013-04-06	Various MASTER_SITES-related fixes.	rodent	1	-2/+2

2013-04-01	Leave a note about Tk dependency so that the story doesn't repeat.	asau	1	-1/+4
	Skip interpreter check for tkmolrender.
2013-04-01	Revert. It doesn't require Tk to be functional.	asau	1	-2/+2

2013-04-01	Uses wish at runtime.	sbd	1	-2/+2

2013-03-16	Import MPQC 2.3.1 as biology/mpqc	asau	8	-0/+308
	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.