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Port details
py-optking Python version of the PSI4 geometry optimization program by R.A. King
0.5.0_1 science Σ=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 0.5.0Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2022-12-08 11:12:25
Last Update: 2026-05-05 19:29:37
Commit Hash: 2bf3834
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.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb - no subversion history for this port

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.
USE_RC_SUBR (Service Scripts)
  • no SUBR information found 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>) #
  • py311: py311-optking
distinfo: #
TIMESTAMP = 1776737874 SHA256 (psi-rking-optking-0.5.0_GH0.tar.gz) = 92cd81b5824d5570c054dc007a1f6e346f26546735e64fc5e814316ba31e62e9 SIZE (psi-rking-optking-0.5.0_GH0.tar.gz) = 1017350
Packages (timestamps in pop-ups are UTC): #
py311-optking
ABIaarch64amd64armv6armv7i386
FreeBSD:13:latest0.5.00.5.0n/an/an/a
FreeBSD:13:quarterly0.3.0_30.3.0_3n/an/an/a
FreeBSD:14:latest---0.3.0_1-
FreeBSD:14:quarterly---0.3.0_1-
FreeBSD:15:latest--n/a0.3.0_1n/a
FreeBSD:15:quarterly--n/a-n/a
FreeBSD:16:latest--n/a-n/a
 

py312-optking
ABIaarch64amd64armv6armv7i386
FreeBSD:13:latest--n/an/an/a
FreeBSD:13:quarterly--n/an/an/a
FreeBSD:14:latest0.5.0_10.5.0_1--0.5.0_1
FreeBSD:14:quarterly0.5.0_10.5.0_1--0.5.0_1
FreeBSD:15:latest0.5.0_10.5.0_1n/a-n/a
FreeBSD:15:quarterly0.5.0_10.5.0_1n/a-n/a
FreeBSD:16:latest0.5.0_10.5.0_1n/a-n/a
 

Dependencies #
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies: #
  1. py311-setuptools>=63.1.0 : devel/py-setuptools@py311
  2. python3.11 : lang/python311
Test dependencies: #
  1. dftd3 : science/dftd3
  2. py311-pytest>=7,1 : devel/py-pytest@py311
  3. python3.11 : lang/python311
Runtime dependencies: #
  1. py311-msgpack>=1.0 : devel/py-msgpack@py311
  2. py311-numpy>=1.16 : math/py-numpy@py311
  3. py311-qcelemental>=0.20.0 : science/py-qcelemental@py311
  4. py311-qcengine>=0.20.0 : science/py-qcengine@py311
  5. python3.11 : lang/python311
This port is required by: #
for Build #
  1. science/psi4
for Run #
  1. science/psi4
for Test #
  1. science/py-qcmanybody
Configuration Options: #
No options to configure
Options name: #
science_py-optking
USES: #
python
FreshPorts was unable to extract/find any pkg message #
Master Sites: #
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/psi-rking/optking/tar.gz/0.5.0?dummy=/
Collapse this list.

Number of commits found: 13 #

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
0.5.0_1
05 May 2026 19:29:37
commit hash: 2bf3834a197ccf8956332378eda8dd7577965246commit hash: 2bf3834a197ccf8956332378eda8dd7577965246commit hash: 2bf3834a197ccf8956332378eda8dd7577965246commit hash: 2bf3834a197ccf8956332378eda8dd7577965246 files touched by this commit		 Max Brazhnikov (makc) search for other commits by this committer 
*/*: bump PORTREVISION after switching to NumPy 2.x
0.5.0
05 May 2026 19:29:37
commit hash: b0b4d9e1eae890d0de1591e20fb37358439a2ff6commit hash: b0b4d9e1eae890d0de1591e20fb37358439a2ff6commit hash: b0b4d9e1eae890d0de1591e20fb37358439a2ff6commit hash: b0b4d9e1eae890d0de1591e20fb37358439a2ff6 files touched by this commit Sanity Test Failure		 Max Brazhnikov (makc) search for other commits by this committer 
*/*: Switch to NumPy 2.x

PR:		294328
Exp-run:	antoine
0.5.0
21 Apr 2026 04:13:57
commit hash: e9f6d059c34d725c7e60cf8c1af34095aa2d86d5commit hash: e9f6d059c34d725c7e60cf8c1af34095aa2d86d5commit hash: e9f6d059c34d725c7e60cf8c1af34095aa2d86d5commit hash: e9f6d059c34d725c7e60cf8c1af34095aa2d86d5 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-optking: update 0.3.0 → 0.5.0
0.3.0_4
03 Apr 2026 20:52:43
commit hash: d04d23ae37d04c8ddf74c04ee868900b9189295acommit hash: d04d23ae37d04c8ddf74c04ee868900b9189295acommit hash: d04d23ae37d04c8ddf74c04ee868900b9189295acommit hash: d04d23ae37d04c8ddf74c04ee868900b9189295a files touched by this commit		 Charlie Li (vishwin) search for other commits by this committer 
python.mk: retire ${PYNUMPY}

With both math/py-numpy (2) and math/py-numpy1, the variable stopped
making sense. Also remove the upper version bound.
0.3.0_4
03 Apr 2026 18:52:22
commit hash: d4bd5ba72edc9f537254aeb1ff893399e3eb2278commit hash: d4bd5ba72edc9f537254aeb1ff893399e3eb2278commit hash: d4bd5ba72edc9f537254aeb1ff893399e3eb2278commit hash: d4bd5ba72edc9f537254aeb1ff893399e3eb2278 files touched by this commit		 Charlie Li (vishwin) search for other commits by this committer 
math/py-numpy: switch all consumers to math/py-numpy1

...and bump PORTREVISIONs of consumers with hard RUN_DEPENDS

PR: 281470
0.3.0_3
07 Jan 2026 10:22:10
commit hash: 8b878d88b4f7f3a0a6477f645085c808b2588808commit hash: 8b878d88b4f7f3a0a6477f645085c808b2588808commit hash: 8b878d88b4f7f3a0a6477f645085c808b2588808commit hash: 8b878d88b4f7f3a0a6477f645085c808b2588808 files touched by this commit		 Vsevolod Stakhov (vsevolod) search for other commits by this committer 
security/libsodium: Update to 1.0.21

The API remains compatible but bumping all dependent ports as SHLIB
has changed.

Changelog: https://github.com/jedisct1/libsodium/releases/tag/1.0.21-RELEASE
Security: https://00f.net/2025/12/30/libsodium-vulnerability/
PR: 279347
0.3.0_2
31 Aug 2025 10:30:51
commit hash: b304d8ab18ac96ddcd15f3cf7255ef89aababe5acommit hash: b304d8ab18ac96ddcd15f3cf7255ef89aababe5acommit hash: b304d8ab18ac96ddcd15f3cf7255ef89aababe5acommit hash: b304d8ab18ac96ddcd15f3cf7255ef89aababe5a files touched by this commit		 Rene Ladan (rene) search for other commits by this committer 
all: bump PORTREVISION after updating graphics/libyuv

Using the Tools/scripts/bump_revision.pl script
0.3.0_1
08 Mar 2025 04:05:21
commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303 files touched by this commit		 Charlie Li (vishwin) search for other commits by this committer 
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
commit hash: 3548fa4efb7ffaf29b4216036ece7df231f71b02commit hash: 3548fa4efb7ffaf29b4216036ece7df231f71b02commit hash: 3548fa4efb7ffaf29b4216036ece7df231f71b02commit hash: 3548fa4efb7ffaf29b4216036ece7df231f71b02 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-optking: update 0.2.1 → 0.3.0

Reported by:	portscout
0.2.1_2
20 May 2024 10:33:03
commit hash: b66e4949cb23218adc602edc35db187f966c5377commit hash: b66e4949cb23218adc602edc35db187f966c5377commit hash: b66e4949cb23218adc602edc35db187f966c5377commit hash: b66e4949cb23218adc602edc35db187f966c5377 files touched by this commit		 Vsevolod Stakhov (vsevolod) search for other commits by this committer 
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
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>
0.2.1_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
0.2.1
08 Dec 2022 11:11:24
commit hash: b6381ec4095f08e3e87ba24f6df04ddac9969c53commit hash: b6381ec4095f08e3e87ba24f6df04ddac9969c53commit hash: b6381ec4095f08e3e87ba24f6df04ddac9969c53commit hash: b6381ec4095f08e3e87ba24f6df04ddac9969c53 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-optking: New port: Python version of the PSI4 geometry optimization
program by R.A. King

Number of commits found: 13

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