| Port details |
- py-pyscf Python module for quantum chemistry
- 2.8.0_1 science
 =2      2.7.0Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2021-06-05 20:03:12
- Last Update: 2025-01-28 16:42:55
- Commit Hash: e54e2c6
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- Also Listed In: python
- License: BSD2CLAUSE
- WWW:
- https://pyscf.org/
- https://github.com/pyscf/pyscf
- 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.
  ¦  ¦  ¦  ¦ 
- 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 py311-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 py311-pyscf listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py311-pyscf
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1736575693
SHA256 (pyscf-pyscf-v2.8.0_GH0.tar.gz) = f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149
SIZE (pyscf-pyscf-v2.8.0_GH0.tar.gz) = 11349673
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-scipy>0 : science/py-scipy@py311
- py311-h5py>=2.7 : science/py-h5py@py311
- py311-wheel>0 : devel/py-wheel@py311
- cmake : devel/cmake-core
- gmake : devel/gmake
- gfortran13 : lang/gcc13
- py311-setuptools>=63.1.0 : devel/py-setuptools@py311
- python3.11 : lang/python311
- as : devel/binutils
- Test dependencies:
-
- py311-pytest>=7,1 : devel/py-pytest@py311
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-scipy>0 : science/py-scipy@py311
- py311-h5py>=2.7 : science/py-h5py@py311
- gfortran13 : lang/gcc13
- py311-setuptools>=63.1.0 : devel/py-setuptools@py311
- python3.11 : lang/python311
- Library dependencies:
-
- libcint.so : science/libcint
- libxc.so : science/libxc
- libxcfun.so : science/xcfun
- libopenblas.so : math/openblas
- This port is required by:
- for Build
-
- science/qmcpack
- for Run
-
- science/py-OpenFermion-PySCF
- science/qmcpack
-
Deleted ports which required this port:
- * - deleted ports are only shown under the This port is required by section. It was harder to do for the Required section. Perhaps later...
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:
|
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
2.8.0_1
28 Jan 2025 16:42:55
 |
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after OpenBLAS upgrade
Remark: this souldn’t be necessary, because the version of the library is the
same, but due to many changes between these releases, it is safer this way.
PR: 284314 |
2.8.0
11 Jan 2025 09:30:45
|
Yuri Victorovich (yuri) |
science/py-pyscf: update 2.7.0 → 2.8.0
Reported by: portscout |
2.7.0
27 Sep 2024 08:38:48
|
Yuri Victorovich (yuri) |
science/py-pyscf: update 2.6.2 → 2.7.0
Reported by: portscout |
2.6.2_1
21 Jun 2024 17:49:24
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade to OpenBLAS |
2.6.2
21 Jun 2024 01:52:57
|
Yuri Victorovich (yuri) |
science/py-pyscf: update 2.6.1 → 2.6.2
Reported by: portscout |
2.6.1
19 Jun 2024 06:58:48
|
Yuri Victorovich (yuri) |
science/py-pyscf: update 2.5.0 → 2.6.1
Reported by: portscout |
2.5.0
06 Feb 2024 17:33:31
|
Yuri Victorovich (yuri) |
science/py-pyscf: update 2.4.0 → 2.5.0
Reported by: portscout |
2.4.0_1
12 Dec 2023 19:03:50
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of OpenBLAS
PR: 273219 |
2.4.0
20 Oct 2023 17:56:03
|
Yuri Victorovich (yuri) |
science/py-pyscf: update 2.3.0 → 2.4.0
Reported by: portscout |
2.3.0
10 Jul 2023 02:30:03
|
Yuri Victorovich (yuri) |
science/py-pyscf: Update 2.2.1 → 2.3.0
Reported by: portscout |
2.2.1
02 Jul 2023 04:24:24
|
Yuri Victorovich (yuri) |
science/py-pyscf: Update 2.2.0 → 2.2.1
Reported by: portscout |
2.2.0_1
27 Jun 2023 19:34:34
|
Rene Ladan (rene) |
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
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
2.2.0
18 Mar 2023 07:52:18
|
Yuri Victorovich (yuri) |
science/py-pyscf: Update 2.1.1 → 2.2.0
Reported by: portscout |
2.1.1
10 Dec 2022 09:51:02
|
Yuri Victorovich (yuri) |
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
|
Thierry Thomas (thierry) |
science/*: bump PORTREVISION in consumers of libXC |
2.1.0_1
29 Oct 2022 07:08:34
|
Yuri Victorovich (yuri) |
science/py-pyscf: Correct pkg-descr and WWW
Reported by: thierry@ |
2.1.0_1
26 Oct 2022 17:58:26
|
Thierry Thomas (thierry) |
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
|
Daniel Engberg (diizzy) |
*/*: 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
|
Stefan Eßer (se) |
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
|
Stefan Eßer (se) |
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  ) |
2.1.0
04 Sep 2022 06:12:08
|
Yuri Victorovich (yuri) |
science/py-pyscf: Update 2.0.1 -> 2.1.0
Reported by: portscout |
2.0.1_1
13 Jan 2022 04:40:22
|
Yuri Victorovich (yuri) |
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
|
Yuri Victorovich (yuri) |
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
|
Yuri Victorovich (yuri) |
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
|
Yuri Victorovich (yuri) |
science/py-pyscf: New port: Python module for quantum chemistry |
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