Port details |
- py-geometric Geometry optimization for quantum chemistry
- 1.0_1 science =0 1.0_1Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- 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.
- ¦ ¦ ¦ ¦
- 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>)
- distinfo:
- TIMESTAMP = 1667893873
SHA256 (geometric-1.0.tar.gz) = 905f4f1a23f72c80788974e57cf9fcc08730c1d4ce994f1114745c3ebcfd4cce
SIZE (geometric-1.0.tar.gz) = 347922
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:
-
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- Test dependencies:
-
- py39-ase>0 : science/py-ase@py39
- py39-pytest>=7,1 : devel/py-pytest@py39
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-numpy>=1.16,1<1.25,1 : math/py-numpy@py39
- py39-networkx>0 : math/py-networkx@py39
- py39-six>0 : devel/py-six@py39
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- 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:
|
Number of commits found: 10
Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
Commit | Credits | Log message |
1.0_1 27 Jun 2023 19:34:34 |
Rene Ladan (rene) |
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 |
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
1.0 11 Jan 2023 15:58:34 |
Dmitry Marakasov (amdmi3) |
*/*: rename CHEESESHOP to PYPI in MASTER_SITES
PR: 267994
Differential revision: D37518
Approved by: bapt |
1.0 08 Nov 2022 08:12:51 |
Yuri Victorovich (yuri) |
science/py-geometric: Update 0.9.7.2 -> 1.0 |
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) |
0.9.7.2 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 ) |
0.9.7.2 07 Apr 2021 08:09:01 |
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
0.9.7.2 06 Apr 2021 14:31:07 |
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
0.9.7.2 19 Sep 2020 14:15:43 |
antoine |
Unbreak bulk -a |
0.9.7.2 13 Sep 2020 19:55:43 |
yuri |
New port: science/py-geometric: Geometry optimization for quantum chemistry |
Number of commits found: 10
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