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Port details
py-geometric Geometry optimization for quantum chemistry
1.0_1 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 1.0_1Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2020-09-13 20:08:50
Last Update: 2023-06-27 19:34:34
Commit Hash: 3d9a815
Also Listed In: python
License: BSD3CLAUSE
WWW:
https://github.com/leeping/geomeTRIC
Description:
This is a geometry optimization code for molecular structures. The code works by calling external software for the energy and gradient through wrapper functions. Q-Chem, TeraChem, Psi4, Molpro, and Gaussian 09/16 are supported quantum chemistry codes through the command line interface. The PySCF and QCArchive packages also provide interfaces to geomeTRIC for optimization. MM optimizations using OpenMM and Gromacs are also supported through the command line interface.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
There is no configure plist information for this port.
Dependency lines:
  • ${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR}
To install the port:
cd /usr/ports/science/py-geometric/ && make install clean
To add the package, run one of these commands:
  • pkg install science/py-geometric
  • pkg install py39-geometric
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
NOTE: This is a Python port. Instead of py39-geometric listed in the above command, you can pick from the names under the Packages section.
PKGNAME: py39-geometric
Package flavors (<flavor>: <package>)
  • py39: py39-geometric
distinfo:
TIMESTAMP = 1667893873 SHA256 (geometric-1.0.tar.gz) = 905f4f1a23f72c80788974e57cf9fcc08730c1d4ce994f1114745c3ebcfd4cce SIZE (geometric-1.0.tar.gz) = 347922

Packages (timestamps in pop-ups are UTC):
py39-geometric
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest1.0_11.0_1--1.0_1---
FreeBSD:13:quarterly1.0_11.0_1--1.0_1-1.0_1-
FreeBSD:14:latest1.0_11.0_1--1.0_1---
FreeBSD:14:quarterly1.0_11.0_1--1.0_1-1.0_1-
FreeBSD:15:latest1.0_11.0_1n/a-n/a-1.0_1-
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. py39-setuptools>=63.1.0 : devel/py-setuptools@py39
  2. python3.9 : lang/python39
Test dependencies:
  1. py39-ase>0 : science/py-ase@py39
  2. py39-pytest>=7,1 : devel/py-pytest@py39
  3. python3.9 : lang/python39
Runtime dependencies:
  1. py39-numpy>=1.16,1<1.25,1 : math/py-numpy@py39
  2. py39-networkx>0 : math/py-networkx@py39
  3. py39-six>0 : devel/py-six@py39
  4. py39-setuptools>=63.1.0 : devel/py-setuptools@py39
  5. python3.9 : lang/python39
There are no ports dependent upon this port

Configuration Options:
No options to configure
Options name:
science_py-geometric
USES:
python
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (2 items)
Collapse this list.
  1. https://files.pythonhosted.org/packages/source/g/geometric/
  2. https://pypi.org/packages/source/g/geometric/
Collapse this list.

Number of commits found: 10

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
1.0_1
27 Jun 2023 19:34:34
commit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacb files touched by this commit
Rene Ladan (rene) search for other commits by this committer
all: remove explicit versions in USES=python for "3.x+"

The logic in USES=python will automatically convert this to 3.8+ by
itself.

Adjust two ports that only had Python 3.7 mentioned but build fine
on Python 3.8 too.

finance/quickfix: mark BROKEN with PYTHON

libtool: compile:  c++ -DHAVE_CONFIG_H -I. -I../.. -I -I. -I.. -I../.. -I../C++
-DLIBICONV_PLUG -DPYTHON_MAJOR_VERSION=3 -Wno-unused-variable
-Wno-maybe-uninitialized -O2 -pipe -DLIBICONV_PLUG -fstack-protector-strong
-fno-strict-aliasing -DLIBICONV_PLUG -Wall -ansi
-Wno-unused-command-line-argument -Wpointer-arith -Wwrite-strings
-Wno-overloaded-virtual -Wno-deprecated-declarations -Wno-deprecated -std=c++0x
-MT _quickfix_la-QuickfixPython.lo -MD -MP -MF
.deps/_quickfix_la-QuickfixPython.Tpo -c QuickfixPython.cpp  -fPIC -DPIC -o
.libs/_quickfix_la-QuickfixPython.o
warning: unknown warning option '-Wno-maybe-uninitialized'; did you mean
'-Wno-uninitialized'? [-Wunknown-warning-option]
QuickfixPython.cpp:175:11: fatal error: 'Python.h' file not found
          ^~~~~~~~~~
1 warning and 1 error generated.

Reviewed by:	portmgr, vishwin, yuri
Differential Revision:	<https://reviews.freebsd.org/D40568>
1.0_1
23 Apr 2023 09:09:58
commit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5b files touched by this commit
Gerald Pfeifer (gerald) search for other commits by this committer
*: Bump PORTREVISIONs for math/mpc update to 1.3.1
1.0
11 Jan 2023 15:58:34
commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656 files touched by this commit
Dmitry Marakasov (amdmi3) search for other commits by this committer
*/*: rename CHEESESHOP to PYPI in MASTER_SITES

PR:			267994
Differential revision:	D37518
Approved by:		bapt
1.0
08 Nov 2022 08:12:51
commit hash: 2f2a8ad825e05d4b2ea73d1dc363286ad7c6787dcommit hash: 2f2a8ad825e05d4b2ea73d1dc363286ad7c6787dcommit hash: 2f2a8ad825e05d4b2ea73d1dc363286ad7c6787dcommit hash: 2f2a8ad825e05d4b2ea73d1dc363286ad7c6787d files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-geometric: Update 0.9.7.2 -> 1.0
07 Sep 2022 21:58:51
commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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)
0.9.7.2
07 Sep 2022 21:10:59
commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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 View all of this commit message)
0.9.7.2
07 Apr 2021 08:09:01
commit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455c files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
0.9.7.2
06 Apr 2021 14:31:07
commit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344eb files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
0.9.7.2
19 Sep 2020 14:15:43
Revision:548989Original commit files touched by this commit
antoine search for other commits by this committer
Unbreak bulk -a
0.9.7.2
13 Sep 2020 19:55:43
Revision:548571Original commit files touched by this commit
yuri search for other commits by this committer
New port: science/py-geometric: Geometry optimization for quantum chemistry

Number of commits found: 10