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Port details
py-qcengine Quantum chemistry program executor and IO standardizer (QCSchema)
0.29.0 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 0.29.0Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2019-03-31 09:35:14
Last Update: 2024-01-22 06:54:31
Commit Hash: 37393e7
Also Listed In: python
License: BSD3CLAUSE
WWW:
https://github.com/MolSSI/QCEngine
Description:
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry. Currently available compute backends for single results are: * Quantum Chemistry: * Psi4 * AI Evaluation: * TorchANI * Molecular Mechanics: * RDKit
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:
  • ${PYTHON_PKGNAMEPREFIX}qcengine>0:science/py-qcengine@${PY_FLAVOR}
To install the port:
cd /usr/ports/science/py-qcengine/ && make install clean
To add the package, run one of these commands:
  • pkg install science/py-qcengine
  • pkg install py39-qcengine
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-qcengine listed in the above command, you can pick from the names under the Packages section.
PKGNAME: py39-qcengine
Package flavors (<flavor>: <package>)
  • py39: py39-qcengine
distinfo:
TIMESTAMP = 1702026573 SHA256 (qcengine-0.29.0.tar.gz) = 7087d7f4ca51317b417cb287293cc22e4bf7d5f048c9a9d340712cf211e4eda4 SIZE (qcengine-0.29.0.tar.gz) = 304849
Packages (timestamps in pop-ups are UTC):
py39-qcengine
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest0.29.00.29.0--0.29.0---
FreeBSD:13:quarterly0.29.00.29.0--0.29.0-0.29.0-
FreeBSD:14:latest0.29.00.29.0--0.29.0---
FreeBSD:14:quarterly0.29.00.29.0--0.29.0-0.29.0-
FreeBSD:15:latest0.29.00.29.0n/a0.29.0n/a-0.29.0-
FreeBSD:15:quarterly--n/a-n/a---
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-pytest>0 : devel/py-pytest@py39
  2. dftd3 : science/dftd3
  3. dftd4 : science/dftd4
  4. mctc-gcp : science/gcp
  5. mopac : science/mopac
  6. mp2d : science/mp2d
  7. mrchem : science/py-mrchem@py39
  8. nwchem : science/nwchem
  9. psi4 : science/psi4
  10. rdkit>0 : science/rdkit
  11. s-dftd3 : science/simple-dftd3
  12. xtb : science/xtb
  13. py39-dftd4>0 : science/py-dftd4@py39
  14. py39-msgpack>0 : devel/py-msgpack@py39
  15. py39-pyberny>0 : science/py-pyberny@py39
  16. py39-geometric>0 : science/py-geometric@py39
  17. py39-pytest>=7,1 : devel/py-pytest@py39
  18. python3.9 : lang/python39
Runtime dependencies:
  1. py39-py-cpuinfo>0 : sysutils/py-py-cpuinfo@py39
  2. py39-psutil>0 : sysutils/py-psutil@py39
  3. py39-pydantic2>=1.8.2 : devel/py-pydantic2@py39
  4. py39-qcelemental>=0.24.0 : science/py-qcelemental@py39
  5. py39-yaml>0 : devel/py-yaml@py39
  6. py39-setuptools>=63.1.0 : devel/py-setuptools@py39
  7. python3.9 : lang/python39
This port is required by:
for Build
  1. science/psi4
for Run
  1. science/psi4
  2. science/py-optking
Configuration Options:
No options to configure
Options name:
science_py-qcengine
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/q/qcengine/
  2. https://pypi.org/packages/source/q/qcengine/
Collapse this list.

Number of commits found: 33

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
0.29.0
22 Jan 2024 06:54:31
commit hash: 37393e7794f04372d047538ad6b76f9a535c387acommit hash: 37393e7794f04372d047538ad6b76f9a535c387acommit hash: 37393e7794f04372d047538ad6b76f9a535c387acommit hash: 37393e7794f04372d047538ad6b76f9a535c387a files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Fix build

The build was broken by the py-pydantic disaster when some
ports depend on pydantic1 and some - on pydantic2,
which are 2 conflicting incompatible versions of the same
pydantic package.

Reported by:	fallout
0.29.0
08 Dec 2023 17:44:10
commit hash: 661bbe46fded04becaea5e05a0451bb579d4165dcommit hash: 661bbe46fded04becaea5e05a0451bb579d4165dcommit hash: 661bbe46fded04becaea5e05a0451bb579d4165dcommit hash: 661bbe46fded04becaea5e05a0451bb579d4165d files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: update 0.27.0 → 0.29.0

Reported by:	portscout
0.27.0
08 Aug 2023 01:15:57
commit hash: fd7205897fb21faff88e4148c12ef7a67d012ba0commit hash: fd7205897fb21faff88e4148c12ef7a67d012ba0commit hash: fd7205897fb21faff88e4148c12ef7a67d012ba0commit hash: fd7205897fb21faff88e4148c12ef7a67d012ba0 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Change comment
0.27.0
05 Aug 2023 18:52:01
commit hash: 860e6aaebf358e0d299e97b25481df85716d5330commit hash: 860e6aaebf358e0d299e97b25481df85716d5330commit hash: 860e6aaebf358e0d299e97b25481df85716d5330commit hash: 860e6aaebf358e0d299e97b25481df85716d5330 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Add test dependency
0.27.0
03 Aug 2023 07:31:14
commit hash: 561c885ce0abb355d2a50eac0305790dd48a7987commit hash: 561c885ce0abb355d2a50eac0305790dd48a7987commit hash: 561c885ce0abb355d2a50eac0305790dd48a7987commit hash: 561c885ce0abb355d2a50eac0305790dd48a7987 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.26.0 → 0.27.0

Reported by:	portscout
0.26.0_2
26 Jul 2023 06:20:26
commit hash: 2b7078efd2af481bff974a1b32e2be3b8a809e70commit hash: 2b7078efd2af481bff974a1b32e2be3b8a809e70commit hash: 2b7078efd2af481bff974a1b32e2be3b8a809e70commit hash: 2b7078efd2af481bff974a1b32e2be3b8a809e70 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/simple-dftd3: Update 0.6.0 → 1.0.0

Switch to the main project GH account from the development fork.
0.26.0_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>
0.26.0_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
0.26.0
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
0.26.0
08 Dec 2022 11:11:23
commit hash: b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3ecommit hash: b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3ecommit hash: b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3ecommit hash: b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3e files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.25.0 -> 0.26.0

Also add test dependencies, without which it was skipping some testcases.
0.25.0
15 Nov 2022 05:39:46
commit hash: e436f951d4b9e87fe2d6cc9d1b6a16140071f4ffcommit hash: e436f951d4b9e87fe2d6cc9d1b6a16140071f4ffcommit hash: e436f951d4b9e87fe2d6cc9d1b6a16140071f4ffcommit hash: e436f951d4b9e87fe2d6cc9d1b6a16140071f4ff files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Correct test dependency
0.25.0
15 Nov 2022 04:49:15
commit hash: b5f6999039f41dd29c9b7c4f7ab4294926c3ef30commit hash: b5f6999039f41dd29c9b7c4f7ab4294926c3ef30commit hash: b5f6999039f41dd29c9b7c4f7ab4294926c3ef30commit hash: b5f6999039f41dd29c9b7c4f7ab4294926c3ef30 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/mopac: Update 7.1.15 -> 22.0.5
0.25.0
15 Nov 2022 03:06:48
commit hash: b0a35ccbdf56bff6f5b8542e2961e411eba92b4ccommit hash: b0a35ccbdf56bff6f5b8542e2961e411eba92b4ccommit hash: b0a35ccbdf56bff6f5b8542e2961e411eba92b4ccommit hash: b0a35ccbdf56bff6f5b8542e2961e411eba92b4c files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.24.1 -> 0.25.0

Reported by:	portscout
0.24.1
30 Sep 2022 06:19:06
commit hash: 7113ea0ce5251706f3c03d5ad8063c2422f5828fcommit hash: 7113ea0ce5251706f3c03d5ad8063c2422f5828fcommit hash: 7113ea0ce5251706f3c03d5ad8063c2422f5828fcommit hash: 7113ea0ce5251706f3c03d5ad8063c2422f5828f files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.23.0 -> 0.24.1

Reported by:	portscout
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)
0.23.0
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)
0.23.0
17 Apr 2022 23:58:18
commit hash: e8e275f53cb30213ba77c5f599e3d803f8a8092bcommit hash: e8e275f53cb30213ba77c5f599e3d803f8a8092bcommit hash: e8e275f53cb30213ba77c5f599e3d803f8a8092bcommit hash: e8e275f53cb30213ba77c5f599e3d803f8a8092b files touched by this commit		 Po-Chuan Hsieh (sunpoet) search for other commits by this committer 
devel/py-pint: Update to 0.19.1

- Update USES=python of dependent ports

Changes:	https://github.com/hgrecco/pint/blob/master/CHANGES
0.23.0
20 Mar 2022 15:15:52
commit hash: 23ad84e41524c684b8270818ba7a02200eaf10bdcommit hash: 23ad84e41524c684b8270818ba7a02200eaf10bdcommit hash: 23ad84e41524c684b8270818ba7a02200eaf10bdcommit hash: 23ad84e41524c684b8270818ba7a02200eaf10bd files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.22.0 -> 0.23.0

Reported by:	portscout
0.22.0
28 Feb 2022 04:08:08
commit hash: 6fb2a2e9fee18d305f31a3cfef2f10940044d258commit hash: 6fb2a2e9fee18d305f31a3cfef2f10940044d258commit hash: 6fb2a2e9fee18d305f31a3cfef2f10940044d258commit hash: 6fb2a2e9fee18d305f31a3cfef2f10940044d258 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.21.0 -> 0.22.0

Reported by:	portscout
0.21.0
27 Nov 2021 05:26:07
commit hash: 0caae4961fcf402d0a35af8c4f26d76c633cf9e1commit hash: 0caae4961fcf402d0a35af8c4f26d76c633cf9e1commit hash: 0caae4961fcf402d0a35af8c4f26d76c633cf9e1commit hash: 0caae4961fcf402d0a35af8c4f26d76c633cf9e1 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.20.1 -> 0.21.0

Reported by:	portscout
0.20.1
16 Oct 2021 23:56:19
commit hash: 2d4e6819e99b04282e962afbf2acf31ef963d3a9commit hash: 2d4e6819e99b04282e962afbf2acf31ef963d3a9commit hash: 2d4e6819e99b04282e962afbf2acf31ef963d3a9commit hash: 2d4e6819e99b04282e962afbf2acf31ef963d3a9 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.19.0 -> 0.20.1; Add test target

Reported by:	portscout
0.19.0
17 May 2021 16:16:55
commit hash: a7f34e3585246758372b6c08fbec471817b6a8f0commit hash: a7f34e3585246758372b6c08fbec471817b6a8f0commit hash: a7f34e3585246758372b6c08fbec471817b6a8f0commit hash: a7f34e3585246758372b6c08fbec471817b6a8f0 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcengine: Update 0.18.0 -> 0.19.0

Reported by:	portscout
0.18.0
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
0.18.0
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.
0.18.0
28 Feb 2021 19:13:43
Revision:566800Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcengine: Update 0.17.0 -> 0.18.0
0.17.0
04 Oct 2020 19:57:59
Revision:551454Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcengine: Update 0.16.0 -> 0.17.0

Reported by:	portscout
0.16.0
13 Sep 2020 19:47:28
Revision:548559Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcengine: Update 0.10.0 -> 0.16.0
0.10.0
18 May 2020 18:57:00
Revision:535774Original commit files touched by this commit		 yuri search for other commits by this committer 
Move sysutils/py-cpuinfo -> sysutils/py-py-cpuinfo to match the PyPI name

PR:		246549
Reported by:	sunpoet
0.10.0
31 Aug 2019 06:12:38
Revision:510323Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcengine: Update 0.8.2 -> 0.10.0

Reported by:	portscout
0.8.2
02 Aug 2019 20:45:01
Revision:507913Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcengine: Update 0.7.1 -> 0.8.2

Reported by:	portscout
0.7.1_1
26 Jul 2019 20:46:57
Revision:507372Original commit files touched by this commit		 gerald search for other commits by this committer 
Bump PORTREVISION for ports depending on the canonical version of GCC
as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3
to GCC 9.1 under most circumstances now after revision 507371.

This includes ports
 - with USE_GCC=yes or USE_GCC=any,
 - with USES=fortran,
 - using Mk/bsd.octave.mk which in turn features USES=fortran, and
 - with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
   c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, everything INDEX-11 shows with a dependency on lang/gcc9 now.

PR:		238330
0.7.1
19 Jun 2019 08:15:53
Revision:504523Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcengine: Update 0.6.4 -> 0.7.1

Reported by:	portscout
0.6.4
31 Mar 2019 08:24:32
Revision:497392Original commit files touched by this commit Sanity Test Failure		 yuri search for other commits by this committer 
New port: science/py-qcengine: Quantum chemistry program executor and IO
standardizer (QCSchema)

Number of commits found: 33
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