| Port details |
- py-optking Python version of the PSI4 geometry optimization program by R.A. King
- 0.3.0_1 science
 =2      0.3.0Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2022-12-08 11:12:25
- Last Update: 2025-03-08 04:05:21
- Commit Hash: 06a08e6
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py311-PyOpenGL, p5-Sane
- Also Listed In: python
- License: BSD3CLAUSE
- WWW:
- https://github.com/psi-rking/optking
- Description:
- optking (also known as pyoptking) is a rewrite of the c++ optking module in
psi4.This rewrite was undertaken to enable future development and for use with
recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is
focused on optimization of molecular geometries: finding minima, transition
states, and reaction paths. Current work is focused especially on expanding
the reaction path methods.
  ¦  ¦  ¦  ¦ 
- 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:
-
- ${PYTHON_PKGNAMEPREFIX}optking>0:science/py-optking@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-optking/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-optking
- pkg install py311-optking
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 py311-optking listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py311-optking
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1726459201
SHA256 (psi-rking-optking-0.3.0_GH0.tar.gz) = 05aa6079f4cebef9fbe8cc36c7315123afeb53fb3feed959f98d963060e1085c
SIZE (psi-rking-optking-0.3.0_GH0.tar.gz) = 290726
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:
-
- py311-setuptools>=63.1.0 : devel/py-setuptools@py311
- python3.11 : lang/python311
- Test dependencies:
-
- dftd3 : science/dftd3
- py311-pytest>=7,1 : devel/py-pytest@py311
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-msgpack>=1.0 : devel/py-msgpack@py311
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-qcelemental>=0.20.0 : science/py-qcelemental@py311
- py311-qcengine>=0.20.0 : science/py-qcengine@py311
- python3.11 : lang/python311
- This port is required by:
- for Build
-
- science/psi4
- for Run
-
- science/psi4
Configuration Options:- No options to configure
- Options name:
- science_py-optking
- USES:
- python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
Number of commits found: 6
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
0.3.0_1
08 Mar 2025 04:05:21
 |
Charlie Li (vishwin) |
python: bump all USE_PYTHON=distutils consumers after RUN_DEPENDS removal
Any missed ports, feel free to bump.
Any ports that need setuptools at runtime can have the devel/py-setuptools
manually added back to RUN_DEPENDS, but understand that this practice
is deprecated; see CHANGES for details. |
0.3.0
16 Sep 2024 07:48:25
|
Yuri Victorovich (yuri) |
science/py-optking: update 0.2.1 → 0.3.0
Reported by: portscout |
0.2.1_2
20 May 2024 10:33:03
|
Vsevolod Stakhov (vsevolod) |
security/libsodium: update to 1.0.19, bump dependent ports
PR: 278259
Reported by: Andrey Korobkov <alster-vinterdalen.se> |
0.2.1_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> |
0.2.1_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
0.2.1
08 Dec 2022 11:11:24
|
Yuri Victorovich (yuri) |
science/py-optking: New port: Python version of the PSI4 geometry optimization
program by R.A. King |
Number of commits found: 6
|
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