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Port details
py-pyscf Python module for quantum chemistry
2.5.0 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 2.4.0_1Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2021-06-05 20:03:12
Last Update: 2024-02-06 17:33:31
Commit Hash: efcfbd0
Also Listed In: python
License: BSD2CLAUSE
WWW:
https://pyscf.org/
Description:
The Python-based Simulations of Chemistry Framework (PySCF) is an open-source collection of electronic structure modules powered by Python. The package provides a simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development. PySCF can be used to simulate the properties of molecules, crystals, and custom Hamiltonians using mean-field and post-mean-field methods. To ensure ease of extensibility, almost all of the features in PySCF are implemented in Python, while computationally critical parts are implemented and optimized in C. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran based quantum chemistry programs. In addition to its core libraries, PySCF supports a rich ecosystem of extension modules.
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:
  • ${PYTHON_PKGNAMEPREFIX}pyscf>0:science/py-pyscf@${PY_FLAVOR}
To install the port:
cd /usr/ports/science/py-pyscf/ && make install clean
To add the package, run one of these commands:
  • pkg install science/py-pyscf
  • pkg install py39-pyscf
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-pyscf listed in the above command, you can pick from the names under the Packages section.
PKGNAME: py39-pyscf
Package flavors (<flavor>: <package>)
  • py39: py39-pyscf
distinfo:
TIMESTAMP = 1707207491 SHA256 (pyscf-pyscf-v2.5.0_GH0.tar.gz) = 7c3be8f1f4fe3f5e46e56eab0d2dd2c22ee31f567960cfffe84ec2b46ecaec2a SIZE (pyscf-pyscf-v2.5.0_GH0.tar.gz) = 11098745

Packages (timestamps in pop-ups are UTC):
py39-pyscf
ABIlatestquarterly
FreeBSD:13:aarch642.5.02.4.0_1
FreeBSD:13:amd642.5.02.4.0_1
FreeBSD:13:armv6--
FreeBSD:13:armv72.5.0-
FreeBSD:13:i3862.5.02.4.0_1
FreeBSD:13:powerpc--
FreeBSD:13:powerpc64-2.4.0_1
FreeBSD:13:powerpc64le--
FreeBSD:14:aarch642.5.02.4.0_1
FreeBSD:14:amd642.5.02.4.0_1
FreeBSD:14:armv6--
FreeBSD:14:armv72.5.0-
FreeBSD:14:i3862.5.02.4.0_1
FreeBSD:14:powerpc--
FreeBSD:14:powerpc64-2.4.0_1
FreeBSD:14:powerpc64le--
FreeBSD:15:aarch642.5.0-
FreeBSD:15:amd642.5.0-
FreeBSD:15:armv72.5.0-
FreeBSD:15:powerpc--
FreeBSD:15:powerpc642.4.0_1-
FreeBSD:15:powerpc64le2.5.0-
 
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
  2. py39-scipy>0 : science/py-scipy@py39
  3. py39-h5py>=2.7 : science/py-h5py@py39
  4. py39-wheel>0 : devel/py-wheel@py39
  5. cmake : devel/cmake-core
  6. gmake : devel/gmake
  7. gfortran12 : lang/gcc12
  8. py39-setuptools>=63.1.0 : devel/py-setuptools@py39
  9. python3.9 : lang/python39
  10. as : devel/binutils
Test dependencies:
  1. py39-pytest>=7,1 : devel/py-pytest@py39
  2. python3.9 : lang/python39
Runtime dependencies:
  1. py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
  2. py39-scipy>0 : science/py-scipy@py39
  3. py39-h5py>=2.7 : science/py-h5py@py39
  4. gfortran12 : lang/gcc12
  5. py39-setuptools>=63.1.0 : devel/py-setuptools@py39
  6. python3.9 : lang/python39
Library dependencies:
  1. libcint.so : science/libcint
  2. libxc.so : science/libxc
  3. libxcfun.so : science/xcfun
  4. libopenblas.so : math/openblas
This port is required by:
for Build
  1. science/qmcpack
for Run
  1. science/py-OpenFermion-PySCF
  2. science/py-qiskit-nature
  3. science/qmcpack

Configuration Options:
No options to configure
Options name:
science_py-pyscf
USES:
fortran blaslapack:openblas compiler:c++11-lang 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/pyscf/pyscf/tar.gz/v2.5.0?dummy=/
Collapse this list.

Number of commits found: 20

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
2.5.0
06 Feb 2024 17:33:31
commit hash: efcfbd0908087b71b25bcae74e4b6c32da4765c8commit hash: efcfbd0908087b71b25bcae74e4b6c32da4765c8commit hash: efcfbd0908087b71b25bcae74e4b6c32da4765c8commit hash: efcfbd0908087b71b25bcae74e4b6c32da4765c8 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: update 2.4.0 → 2.5.0

Reported by:	portscout
2.4.0_1
12 Dec 2023 19:03:50
commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0 files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: bump PORTREVISION after the upgrade of OpenBLAS

PR:		273219
2.4.0
20 Oct 2023 17:56:03
commit hash: 29b80b074d5fba7896f6803dab24abe479a38dc5commit hash: 29b80b074d5fba7896f6803dab24abe479a38dc5commit hash: 29b80b074d5fba7896f6803dab24abe479a38dc5commit hash: 29b80b074d5fba7896f6803dab24abe479a38dc5 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: update 2.3.0 → 2.4.0

Reported by:	portscout
2.3.0
10 Jul 2023 02:30:03
commit hash: 4d7f93e24d4a665c03de3b2e16620b94db490faccommit hash: 4d7f93e24d4a665c03de3b2e16620b94db490faccommit hash: 4d7f93e24d4a665c03de3b2e16620b94db490faccommit hash: 4d7f93e24d4a665c03de3b2e16620b94db490fac files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Update 2.2.1 → 2.3.0

Reported by:	portscout
2.2.1
02 Jul 2023 04:24:24
commit hash: b6a2cb6f839cb693d31b764433499de306dbd5bbcommit hash: b6a2cb6f839cb693d31b764433499de306dbd5bbcommit hash: b6a2cb6f839cb693d31b764433499de306dbd5bbcommit hash: b6a2cb6f839cb693d31b764433499de306dbd5bb files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Update 2.2.0 → 2.2.1

Reported by:	portscout
2.2.0_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>
2.2.0_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
2.2.0
18 Mar 2023 07:52:18
commit hash: ca2c88179a97afee007ceb9673a7a77602c12af6commit hash: ca2c88179a97afee007ceb9673a7a77602c12af6commit hash: ca2c88179a97afee007ceb9673a7a77602c12af6commit hash: ca2c88179a97afee007ceb9673a7a77602c12af6 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Update 2.1.1 → 2.2.0

Reported by:	portscout
2.1.1
10 Dec 2022 09:51:02
commit hash: 2766091ae929d8b73171cd3a0907be8fb4d8eb83commit hash: 2766091ae929d8b73171cd3a0907be8fb4d8eb83commit hash: 2766091ae929d8b73171cd3a0907be8fb4d8eb83commit hash: 2766091ae929d8b73171cd3a0907be8fb4d8eb83 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Update 2.1.0 -> 2.1.1

Also add workaround for build failure on armv7.
2.1.0_2
05 Nov 2022 14:47:18
commit hash: cceff449fd65e82dae764ff16b72000d1cd0454bcommit hash: cceff449fd65e82dae764ff16b72000d1cd0454bcommit hash: cceff449fd65e82dae764ff16b72000d1cd0454bcommit hash: cceff449fd65e82dae764ff16b72000d1cd0454b files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
science/*: bump PORTREVISION in consumers of libXC
2.1.0_1
29 Oct 2022 07:08:34
commit hash: a7b9d7c999984c4d96ed750c12421a5ca7f9833ecommit hash: a7b9d7c999984c4d96ed750c12421a5ca7f9833ecommit hash: a7b9d7c999984c4d96ed750c12421a5ca7f9833ecommit hash: a7b9d7c999984c4d96ed750c12421a5ca7f9833e files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Correct pkg-descr and WWW

Reported by:	thierry@
2.1.0_1
26 Oct 2022 17:58:26
commit hash: b8c5f27e68c6724bddd0a6b50b3d40c454e24a44commit hash: b8c5f27e68c6724bddd0a6b50b3d40c454e24a44commit hash: b8c5f27e68c6724bddd0a6b50b3d40c454e24a44commit hash: b8c5f27e68c6724bddd0a6b50b3d40c454e24a44 files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
science/py-pyscf: chase libXC6

Patch from <https://github.com/pyscf/pyscf/pull/1467>.

PR:		267360
Approved by:	yuri (maintainer)
2.1.0
09 Sep 2022 21:02:04
commit hash: e2438a86b81aea7cd41a66ca23fc49510679d85bcommit hash: e2438a86b81aea7cd41a66ca23fc49510679d85bcommit hash: e2438a86b81aea7cd41a66ca23fc49510679d85bcommit hash: e2438a86b81aea7cd41a66ca23fc49510679d85b files touched by this commit
Daniel Engberg (diizzy) search for other commits by this committer
*/*: Update path set in BUILD_DEPENDS for CMake in more ports

Commit b23ea4e2d2f51b53d8915fe9fd7b4efbdd575e38 changed its location to
devel/cmake-core

Approved by:	portmgr (blanket)
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)
2.1.0
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)
2.1.0
04 Sep 2022 06:12:08
commit hash: 89af272fc21c8679038adbc352c76aaa852c5396commit hash: 89af272fc21c8679038adbc352c76aaa852c5396commit hash: 89af272fc21c8679038adbc352c76aaa852c5396commit hash: 89af272fc21c8679038adbc352c76aaa852c5396 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Update 2.0.1 -> 2.1.0

Reported by:	portscout
2.0.1_1
13 Jan 2022 04:40:22
commit hash: dc1215f0f68178c6a0e3ffe4f9a91ac6590ee650commit hash: dc1215f0f68178c6a0e3ffe4f9a91ac6590ee650commit hash: dc1215f0f68178c6a0e3ffe4f9a91ac6590ee650commit hash: dc1215f0f68178c6a0e3ffe4f9a91ac6590ee650 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Unbreak fetch

The tarball changed by 12 bytes for no apparent reason.

Reported by:	fallout
2.0.1_1
26 Dec 2021 20:21:24
commit hash: 4db755b427db7e25c471ab9a485c9cee41f23256commit hash: 4db755b427db7e25c471ab9a485c9cee41f23256commit hash: 4db755b427db7e25c471ab9a485c9cee41f23256commit hash: 4db755b427db7e25c471ab9a485c9cee41f23256 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/libcint: Update 4.4.6 -> 5.1.0

Bump science/py-pyscf and add libcint compatibility patch.

Reported by:	portscout
2.0.1
16 Nov 2021 22:41:36
commit hash: f27f7aadd7062c4953046b365e5caff3f4c50310commit hash: f27f7aadd7062c4953046b365e5caff3f4c50310commit hash: f27f7aadd7062c4953046b365e5caff3f4c50310commit hash: f27f7aadd7062c4953046b365e5caff3f4c50310 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: Update 2.0.0a-103 -> 2.0.1

Reported by:	portscout
2.0.0.a.103
05 Jun 2021 20:01:38
commit hash: f97053f992b81383ebc013323ad148dfbce7b6ddcommit hash: f97053f992b81383ebc013323ad148dfbce7b6ddcommit hash: f97053f992b81383ebc013323ad148dfbce7b6ddcommit hash: f97053f992b81383ebc013323ad148dfbce7b6dd files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/py-pyscf: New port: Python module for quantum chemistry

Number of commits found: 20