19:03 Thierry Thomas (thierry) 

*/*: bump PORTREVISION after the upgrade of OpenBLAS

PR:		273219

    ab17137

09:09 Gerald Pfeifer (gerald) 

*: Bump PORTREVISIONs for math/mpc update to 1.3.1

    8d3e020

03:06 Yuri Victorovich (yuri) 

science/xtb: Update 6.4.1 -> 6.5.1; Add tests

    c198e10

21:10 Stefan Eßer (se) 

Add WWW entries to port Makefiles

It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.

Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.

There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.

This commit implements such a proposal and moves one of the WWW: entries
of each pkg-descr file into the respective port's Makefile. A heuristic
attempts to identify the most relevant URL in case there is more than
one WWW: entry in some pkg-descr file. URLs that are not moved into the
Makefile are prefixed with "See also:" instead of "WWW:" in the pkg-descr
files in order to preserve them.

There are 1256 ports that had no WWW: entries in pkg-descr files. These
ports will not be touched in this commit.

The portlint port has been adjusted to expect a WWW entry in each port
Makefile, and to flag any remaining "WWW:" lines in pkg-descr files as
deprecated.

Approved by:		portmgr (tcberner)

    b7f0544

07:41 Yuri Victorovich (yuri) 

science/xtb: Broken on systems where OpenMP isn't enabled

Reported by:	fallout
Approved by:	portmgr (blanket)

    ebb4aa7

14:22 Tobias C. Berner (tcberner) 

science: remove 'Created by' lines

A big Thank You to the original contributors of these ports:

  *  Andreas Fehlner <fehlner@gmx.de>
  *  Brad Huntting <huntting@glarp.com>
  *  Chao Shin <quakelee@cn.FreeBSD.org>
  *  Cheng-Lung Sung <clsung@FreeBSD.org>
  *  Chia-Hsing Yu <me@davidyu.org>
  *  Chris Rees <utisoft@gmail.com>
  *  David Naylor <dbn@FreeBSD.org>
  *  Dmitry Sivachenko <demon@FreeBSD.org>
  *  Ed Schouten <ed@FreeBSD.org>
  *  Eric Freeman <freebsdports@chillibear.com>
  *  Erik B Knudsen
  *  Fernan Aguero <fernan@iib.unsam.edu.ar>
  *  Frederic Culot <frederic@culot.org>
  *  Gea-Suan Lin <gslin@gslin.org>
  *  Glenn Johnson
  *  Greg Lewis <glewis@FreeBSD.org>
  *  Igor Serikov <iserikov@acm.org>
  *  Johannes Dieterich <dieterich@ogolem.org>
  *  Johannes Dieterich <jmd@FreeBSD.org>
  *  Johannes M Dieterich <jmd@FreeBSD.org>
  *  Johannes Meixner <johannes@perceivon.net>
  *  Ju Pengfei <jupengfei@gmail.com>
  *  Kay Lehmann <kay_lehmann@web.de>
  *  Klaus Aehlig <aehlig@linta.de>
  *  Kurt Kanzenbach <kurt@kmk-computers.de>
  *  Leland Wang <llwang@infor.org>
  *  Li-Lun Wang <llwang@infor.org>
  *  Markus Brueffer <markus@FreeBSD.org>
  *  NAKATA Maho <maho@FreeBSD.org>
  *  NAKATA, Maho <maho@FreeBSD.org>
  *  Nakata Maho <chat95@mbox.kyoto-inet.or.jp>
  *  Nakata Maho <maho@FreeBSD.org>
  *  Pav Lucistnik <pav@FreeBSD.org>
  *  Pav Lucistnik <pav@oook.cz>
  *  Pedro F. Giffuni
  *  Pedro F. Giffuni <giffunip@tutopia.com>
  *  Pedro Giffuni
  *  Pedro Giffuni <giffunip@asme.org>
  *  Po-Chuan Hsieh <sunpoet@FreeBSD.org>
  *  Rong-En Fan <rafan@FreeBSD.org>
  *  Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>
  *  Seamus Venasse <svenasse@polaris.ca>
  *  Shin'ya Murakami <murakami@ahs.scitec.kobe-u.ac.jp>
  *  Shin-ya MURAKAMI <murashin@gfd-dennou.org>
  *  Shin-ya Murakami <murashin@gfd-dennou.org>
  *  Stas Timokhin <devel@stasyan.com>
  *  Stephen Montgomery-Smith <stephen@math.missouri.edu>
  *  Steve Wills <steve@mouf.net
  *  Steve Wills <steve@mouf.net>
  *  Sunpoet Po-Chuan Hsieh <sunpoet@FreeBSD.org>
  *  Sunpoet Po-Chuan Hsieh <sunpoet@sunpoet.net>
  *  TAKATSU Tomonari <tota@FreeBSD.org>
  *  TAOKA Fumiyoshi
  *  Thierry Thomas <thierry@pompo.net>
  *  Tim Cas <ports@stdrand.com>
  *  Uffe Jakobsen <uffe@uffe.org>
  *  Veniamin Gvozdikov <vg@FreeBSD.org>
  *  Vsevolod Stakhov <vsevolod@highsecure.ru>
  *  Wen Heping <wen@FreeBSD.org>
  *  Wen Heping <wenheping@gmail.com>
  *  Wen heping <wenheping@gmail.com>
  *  Ying-Chieh Liao <ijliao@FreeBSD.org>
  *  Yuri Victorovich <yuri@rawbw.com>
  *  anholt@FreeBSD.org
  *  bacon@smithers.neuro.mcw.edu
  *  batman <batman@udel.edu>
  *  db
  *  gurkan@phys.ethz.ch
  *  ijliao
  *  jbacon
  *  maintainer.freebsd@xpoundit.com
  *  mi
  *  rafan@infor.org
  *  shurd@FreeBSD.org
  *  thierry@pompo.net
  *  will

With hat:	portmgr

    4619604

17:49 Johannes M Dieterich (jmd) 

science/xtb: update to 6.4.1

    9961f36

14:31 Mathieu Arnold (mat) 

Remove # $FreeBSD$ from Makefiles.

    305f148

21:19 jmd 

science/xtb: update to 6.3.3

Bugfixes in models and compiler support.

Changelog: https://github.com/grimme-lab/xtb/releases/tag/v6.3.3

 

12:19 tobik 

science/xtb: Unbreak build with GCC 10

/wrkdirs/usr/ports/science/xtb/work/xtb-6.3.0/src/prog/main.F90:626:39:

  626 |          call relaxed_scan(env,mol,wfn,calc)
      |                                       1
Error: Explicit interface required for polymorphic argument at (1)

http://package18.nyi.freebsd.org/data/121amd64-default-PR244494/2020-06-10_18h04m44s/logs/errors/xtb-6.3.0.log

PR:		246700

 

00:13 jmd 

science/xtb: upgrade to 6.3.2

Maintenance and bugfix release.

Release notes: https://github.com/grimme-lab/xtb/releases/tag/v6.3.2

 

23:23 jmd 

science/xtb: update to release 6.3.1

various correctness bugfixes, especially for GFN-FF

 

22:05 jmd 

new port: science/xtb

xtb is a semiempirical extended tight-binding program package with
application in computational chemistry and matrials science.

Port is configured to use OpenBLAS to facilitate performance.

WWW: https://github.com/grimme-lab/xtb