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Port details
py-qcelemental Essentials for quantum chemistry
0.27.1 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 0.27.1Version 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 10:59:37
Last Update: 2024-01-02 06:11:34
Commit Hash: 6bf426b
Also Listed In: python
License: BSD3CLAUSE
WWW:
https://github.com/MolSSI/QCElemental
Description:
QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers. Periodic Table and Physical Constants data are pulled from NIST srd144 and srd121, respectively (details) in a renewable manner (class around NIST-published JSON file). This project also contains a generator, validator, and translator for Molecule QCSchema.
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:
  • ${PYTHON_PKGNAMEPREFIX}qcelemental>0:science/py-qcelemental@${PY_FLAVOR}
To install the port:
cd /usr/ports/science/py-qcelemental/ && make install clean
To add the package, run one of these commands:
  • pkg install science/py-qcelemental
  • pkg install py39-qcelemental
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-qcelemental listed in the above command, you can pick from the names under the Packages section.
PKGNAME: py39-qcelemental
Package flavors (<flavor>: <package>)
  • py39: py39-qcelemental
distinfo:
TIMESTAMP = 1704174913 SHA256 (qcelemental-0.27.1.tar.gz) = 76571f21428083ac9ce12dd15d5275b0a336f44d59bc763cda48f1d4233cff4f SIZE (qcelemental-0.27.1.tar.gz) = 301186
Packages (timestamps in pop-ups are UTC):
py39-qcelemental
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest-0.27.1--0.27.1---
FreeBSD:13:quarterly0.27.10.27.1--0.27.1-0.27.1-
FreeBSD:14:latest0.27.10.27.1--0.27.1---
FreeBSD:14:quarterly0.27.10.27.1--0.27.1-0.27.1-
FreeBSD:15:latest0.27.10.27.1n/a0.27.1n/a-0.27.1-
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-poetry-core>0 : devel/py-poetry-core@py39
  2. python3.9 : lang/python39
  3. py39-build>=0 : devel/py-build@py39
  4. py39-installer>=0 : devel/py-installer@py39
Test dependencies:
  1. py39-pytest>=4.0.0 : devel/py-pytest@py39
  2. py39-pytest-cov>0 : devel/py-pytest-cov@py39
  3. py39-py3Dmol>0 : science/py-py3Dmol@py39
  4. py39-msgpack>0 : devel/py-msgpack@py39
  5. python3.9 : lang/python39
Runtime dependencies:
  1. py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
  2. py39-pint>=0.10.0 : devel/py-pint@py39
  3. py39-pydantic2>=1.8.2 : devel/py-pydantic2@py39
  4. py39-ipykernel>0 : devel/py-ipykernel@py39
  5. py39-networkx>0 : math/py-networkx@py39
  6. py39-nglview>=3.0.3 : science/py-nglview@py39
  7. py39-scipy>=1.9.0 : science/py-scipy@py39
  8. python3.9 : lang/python39
This port is required by:
for Build
  1. science/psi4
for Run
  1. science/psi4
  2. science/py-optking
  3. science/py-qcengine
Configuration Options:
No options to configure
Options name:
science_py-qcelemental
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/qcelemental/
  2. https://pypi.org/packages/source/q/qcelemental/
Collapse this list.

Number of commits found: 36

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
0.27.1
02 Jan 2024 06:11:34
commit hash: 6bf426b4c88a4cbc35bdc38cfc124d3e9b728396commit hash: 6bf426b4c88a4cbc35bdc38cfc124d3e9b728396commit hash: 6bf426b4c88a4cbc35bdc38cfc124d3e9b728396commit hash: 6bf426b4c88a4cbc35bdc38cfc124d3e9b728396 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: update 0.27.0 → 0.27.1

Reported by:	portscout
0.27.0
26 Oct 2023 16:22:24
commit hash: 5cef578a2def1d67ad1c86e8e79b2fb0a74b9b3acommit hash: 5cef578a2def1d67ad1c86e8e79b2fb0a74b9b3acommit hash: 5cef578a2def1d67ad1c86e8e79b2fb0a74b9b3acommit hash: 5cef578a2def1d67ad1c86e8e79b2fb0a74b9b3a files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: update 0.26.0 → 0.27.0

Reported by:	portscout
0.26.0
05 Sep 2023 20:46:34
commit hash: 4cdf64230e4b9f8361a8ecd47054f7e8c8a4ea2ccommit hash: 4cdf64230e4b9f8361a8ecd47054f7e8c8a4ea2ccommit hash: 4cdf64230e4b9f8361a8ecd47054f7e8c8a4ea2ccommit hash: 4cdf64230e4b9f8361a8ecd47054f7e8c8a4ea2c files touched by this commit		 Po-Chuan Hsieh (sunpoet) search for other commits by this committer 
science/py-qcelemental: Fix BUILD_DEPENDS

from pyproject.toml:
[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"

Approved by:	portmgr (blanket)
With hat:	python
Reference:	https://github.com/MolSSI/QCElemental/blob/v0.26.0/pyproject.toml#L1-L3
0.26.0
01 Aug 2023 09:43:05
commit hash: 7a2eb7000ff576b71d6ee69e6142067d505f86f2commit hash: 7a2eb7000ff576b71d6ee69e6142067d505f86f2commit hash: 7a2eb7000ff576b71d6ee69e6142067d505f86f2commit hash: 7a2eb7000ff576b71d6ee69e6142067d505f86f2 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.25.1 → 0.26.0

Reported by:	portscout
0.25.1_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>
0.25.1_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
0.25.1
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
0.25.1
08 Nov 2022 05:21:59
commit hash: 18806bcc3f1313ab10ba3c98708e583278715e85commit hash: 18806bcc3f1313ab10ba3c98708e583278715e85commit hash: 18806bcc3f1313ab10ba3c98708e583278715e85commit hash: 18806bcc3f1313ab10ba3c98708e583278715e85 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.25.0 -> 0.25.1

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)
0.25.0
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)
0.25.0
15 Jun 2022 20:56:03
commit hash: 4a3280d573e2fd04ce6e776a5ba1f4e44c2ab9f4commit hash: 4a3280d573e2fd04ce6e776a5ba1f4e44c2ab9f4commit hash: 4a3280d573e2fd04ce6e776a5ba1f4e44c2ab9f4commit hash: 4a3280d573e2fd04ce6e776a5ba1f4e44c2ab9f4 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.24.0 -> 0.25.0

Reported by:	portscout
0.24.0
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
0.24.0
19 Nov 2021 21:33:17
commit hash: 9fb3faec74e11ff5b7caee64b7741e84d11d8e7bcommit hash: 9fb3faec74e11ff5b7caee64b7741e84d11d8e7bcommit hash: 9fb3faec74e11ff5b7caee64b7741e84d11d8e7bcommit hash: 9fb3faec74e11ff5b7caee64b7741e84d11d8e7b files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.23.0 -> 0.24.0

Reported by:	portscout
0.23.0
01 Nov 2021 13:41:43
commit hash: f754443342483bd1796e5d4ff9c0de9f9b2799b5commit hash: f754443342483bd1796e5d4ff9c0de9f9b2799b5commit hash: f754443342483bd1796e5d4ff9c0de9f9b2799b5commit hash: f754443342483bd1796e5d4ff9c0de9f9b2799b5 files touched by this commit		 Po-Chuan Hsieh (sunpoet) search for other commits by this committer 
devel/py-pint: Update to 0.18

- Update USES=python of dependent ports

Changes:	https://github.com/hgrecco/pint/blob/master/CHANGES
0.23.0
16 Oct 2021 23:56:18
commit hash: 506eb0c26e89549705788b9d79df6227e358f96ccommit hash: 506eb0c26e89549705788b9d79df6227e358f96ccommit hash: 506eb0c26e89549705788b9d79df6227e358f96ccommit hash: 506eb0c26e89549705788b9d79df6227e358f96c files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.22.0 -> 0.23.0; Add test target

Reported by:	portscout
0.22.0
14 Sep 2021 09:21:06
commit hash: 4b586534a95f778d0dc5298ce01298ae9f5650eacommit hash: 4b586534a95f778d0dc5298ce01298ae9f5650eacommit hash: 4b586534a95f778d0dc5298ce01298ae9f5650eacommit hash: 4b586534a95f778d0dc5298ce01298ae9f5650ea files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.21.0 -> 0.22.0
0.21.0
05 Aug 2021 16:51:45
commit hash: 6620ed6d90afea7af16450e6c4b981257bd79992commit hash: 6620ed6d90afea7af16450e6c4b981257bd79992commit hash: 6620ed6d90afea7af16450e6c4b981257bd79992commit hash: 6620ed6d90afea7af16450e6c4b981257bd79992 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.20.0 -> 0.21.0

Reported by:	portscout
0.20.0
17 May 2021 16:16:55
commit hash: 19e8eb5937a398de9922150052792c1c705dff85commit hash: 19e8eb5937a398de9922150052792c1c705dff85commit hash: 19e8eb5937a398de9922150052792c1c705dff85commit hash: 19e8eb5937a398de9922150052792c1c705dff85 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-qcelemental: Update 0.19.0 -> 0.20.0

Reported by:	portscout
0.19.0
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
0.19.0
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.
0.19.0
05 Mar 2021 04:19:57
Revision:567361Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.18.0 -> 0.19.0
0.18.0
28 Feb 2021 19:09:28
Revision:566797Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.17.0 -> 0.18.0
0.17.0
04 Oct 2020 19:57:16
Revision:551453Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.16.0 -> 0.17.0

Reported by:	portscout
0.16.0
13 Sep 2020 19:43:38
Revision:548525Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.12.0 -> 0.16.0
0.12.0_1
11 Jul 2020 18:08:50
Revision:542004Original commit files touched by this commit		 sunpoet search for other commits by this committer 
Move devel/py-Pint to devel/py-pint

- Bump PORTREVISION of dependent ports for dependency change
0.12.0
12 Jan 2020 21:07:38
Revision:522839Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.11.0 -> 0.12.0

Reported by:	portscout
0.11.0
29 Oct 2019 03:42:56
Revision:515951Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.9.0 -> 0.11.0

Reported by:	portscout
0.9.0
12 Oct 2019 16:50:56
Revision:514347Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.7.0 -> 0.9.0

Reported by:	portscout
0.7.0
31 Aug 2019 06:11:10
Revision:510322Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.6.1 -> 0.7.0

Reported by:	portscout
0.6.1
20 Aug 2019 06:45:30
Revision:509409Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.5.0 -> 0.6.1

Reported by:	portscout
0.5.0
31 Jul 2019 06:26:37
Revision:507701Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.4.2 -> 0.5.0

Reported by:	portscout
0.4.2_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
0.4.2
19 Jun 2019 08:14:24
Revision:504522Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.4.1 -> 0.4.2

Reported by:	portscout
0.4.1
01 Jun 2019 06:01:53
Revision:503215Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.4.0 -> 0.4.1

Reported by:	portscout
0.4.0
14 May 2019 17:25:54
Revision:501665Original commit files touched by this commit		 yuri search for other commits by this committer 
science/py-qcelemental: Update 0.3.3 -> 0.4.0

Reported by:	portscout
0.3.3
31 Mar 2019 08:12:37
Revision:497391Original commit files touched by this commit Sanity Test Failure		 yuri search for other commits by this committer 
New port: science/py-qcelemental: Essentials for quantum chemistry

Number of commits found: 36
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