| Port details on branch 2022Q2 |
- py-pyscf Python module for quantum chemistry
- 2.8.0_2 science
 =2      2.8.0_2Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2021-06-05 20:03:12
- Last Update: 2025-03-08 04:05:21
- Commit Hash: 06a08e6
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py311-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.
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- 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
- 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:
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