| Port details |
- xtb Semiempirical Extended Tight-Binding Program Package
- 6.5.1_2 science
 =0      6.5.1_2Version of this port present on the latest quarterly branch. - Maintainer: jmd@FreeBSD.org
- Port Added: 2020-05-28 22:05:50
- Last Update: 2023-12-12 19:03:50
- Commit Hash: ab17137
- License: GPLv3
- WWW:
- https://github.com/grimme-lab/xtb
- Description:
- Semiempirical Extended Tight-Binding Program Package
xtb implements a variety of semiempirical, tight-binding, and force field
methods for computational chemistry and materials science.
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/xtb/ && make install clean
- To add the package, run one of these commands:
- pkg install science/xtb
- pkg install xtb
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: xtb
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1668479737
SHA256 (grimme-lab-xtb-v6.5.1_GH0.tar.gz) = 8e5840469f9ef2c01ad5cb620481310ace62a7563c5d43375eb3d36463fc3add
SIZE (grimme-lab-xtb-v6.5.1_GH0.tar.gz) = 1391043
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- cmake : devel/cmake-core
- gfortran12 : lang/gcc12
- as : devel/binutils
- Test dependencies:
-
- test-drive>0 : devel/test-drive
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- Library dependencies:
-
- libmctc-lib.so : science/mctc-lib
- libopenblas.so : math/openblas
- There are no ports dependent upon this port
Configuration Options:- No options to configure
- Options name:
- science_xtb
- USES:
- blaslapack:openblas cmake:testing fortran blaslapack:openblas
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
6.5.1_2
12 Dec 2023 19:03:50
 |
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of OpenBLAS
PR: 273219 |
6.5.1_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
6.5.1
15 Nov 2022 03:06:49
|
Yuri Victorovich (yuri) |
science/xtb: Update 6.4.1 -> 6.5.1; Add tests |
07 Sep 2022 21:58:51
|
Stefan Eßer (se) |
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner) |
6.4.1
07 Sep 2022 21:10:59
|
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.
(Only the first 15 lines of the commit message are shown above  ) |
6.4.1
04 Aug 2022 07:41:23
|
Yuri Victorovich (yuri) |
science/xtb: Broken on systems where OpenMP isn't enabled
Reported by: fallout
Approved by: portmgr (blanket) |
6.4.1
20 Jul 2022 14:22:51
|
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 (Only the first 15 lines of the commit message are shown above ) |
6.4.1
27 Nov 2021 17:49:53
|
Johannes M Dieterich (jmd) |
science/xtb: update to 6.4.1 |
6.3.3
06 Apr 2021 14:31:07
|
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
6.3.3
20 Sep 2020 21:19:02
 |
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 |
6.3.2
04 Jul 2020 12:19:38
|
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 |
6.3.2
04 Jul 2020 00:13:47
|
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 |
6.3.1
15 Jun 2020 23:23:16
|
jmd |
science/xtb: update to release 6.3.1
various correctness bugfixes, especially for GFN-FF |
6.3.0
28 May 2020 22:05:42
|
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 |
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