| Port details |
- py-pyscf Python module for quantum chemistry
- 2.2.0 science
 =0      Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2021-06-05 20:03:12
- Last Update: 2023-03-18 07:52:18
- Commit Hash: ca2c881
- Also Listed In: python
- License: BSD2CLAUSE
- 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.
  ¦  ¦  ¦  ¦  - 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>)
- distinfo:
- TIMESTAMP = 1679117766
SHA256 (pyscf-pyscf-v2.2.0_GH0.tar.gz) = c02deddbed7d1c8f175800eb6ce1bd445cf48c5399b7aefa1c2be3978ecaa023
SIZE (pyscf-pyscf-v2.2.0_GH0.tar.gz) = 10955385
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:
-
- py39-numpy>=1.16,1<1.25,1 : math/py-numpy@py39
- py39-scipy>0 : science/py-scipy@py39
- py39-h5py>=2.7 : science/py-h5py@py39
- cmake : devel/cmake-core
- gmake : devel/gmake
- gfortran12 : lang/gcc12
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- as : devel/binutils
- Test dependencies:
-
- py39-pytest>=7,1 : devel/py-pytest@py39
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-numpy>=1.16,1<1.25,1 : math/py-numpy@py39
- py39-scipy>0 : science/py-scipy@py39
- py39-h5py>=2.7 : science/py-h5py@py39
- gfortran12 : lang/gcc12
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- 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/py-qiskit-nature
- science/qmcpack
Configuration Options:- No options to configure
- Options name:
- science_py-pyscf
- USES:
- fortran blaslapack:openblas compiler:c++11-lang python:3.6+
- 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 |
|---|
2.2.0
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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