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Port details
py-optking Python version of the PSI4 geometry optimization program by R.A. King
0.2.1_2 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 0.2.1_1Version 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: 2024-05-20 10:33:03
Commit Hash: b66e494
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.
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 py39-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 py39-optking listed in the above command, you can pick from the names under the Packages section.
PKGNAME: py39-optking
Package flavors (<flavor>: <package>)
  • py39: py39-optking
distinfo:
TIMESTAMP = 1670488783 SHA256 (psi-rking-optking-0.2.1_GH0.tar.gz) = 1076af33946f071edd86baf0d359b153c37bce54b6c143d286ba5559632c50b5 SIZE (psi-rking-optking-0.2.1_GH0.tar.gz) = 278667

Packages (timestamps in pop-ups are UTC):
py39-optking
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest0.2.1_10.2.1_1--0.2.1_1---
FreeBSD:13:quarterly0.2.1_10.2.1_1--0.2.1_1-0.2.1_1-
FreeBSD:14:latest0.2.1_10.2.1_1--0.2.1_1---
FreeBSD:14:quarterly0.2.1_10.2.1_1--0.2.1_1-0.2.1_1-
FreeBSD:15:latest0.2.1_10.2.1_1n/a-n/a-0.2.1_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. dftd3 : science/dftd3
  2. py39-pytest>=7,1 : devel/py-pytest@py39
  3. python3.9 : lang/python39
Runtime dependencies:
  1. py39-msgpack>=1.0 : devel/py-msgpack@py39
  2. py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
  3. py39-qcelemental>=0.20.0 : science/py-qcelemental@py39
  4. py39-qcengine>=0.20.0 : science/py-qcengine@py39
  5. py39-setuptools>=63.1.0 : devel/py-setuptools@py39
  6. python3.9 : lang/python39
This port is required by:
for Build
  1. science/psi4
for Run
  1. 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:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/psi-rking/optking/tar.gz/0.2.1?dummy=/
Collapse this list.

Number of commits found: 4

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
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: 4