Port details on branch 2022Q2 |
- py-pyberny Optimizer of molecular geometries with respect to the total energy
- 0.6.3_1 science =0 0.6.3_1Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2021-10-16 23:57:26
- Last Update: 2023-06-27 19:34:34
- Commit Hash: 3d9a815
- License: MPL20
- WWW:
- https://github.com/jhrmnn/pyberny
- Description:
- PyBerny is an optimizer of molecular geometries with respect to the total
energy, using nuclear gradient information.
In each step, it takes energy and Cartesian gradients as an input, and returns
a new equilibrium structure estimate.
The package implements a single optimization algorithm, which is an amalgam of
several techniques, comprising the quasi-Newton method, redundant internal
coordinates, an iterative Hessian approximation, a trust region scheme, and
linear search. The algorithm is described in more detailed in the documentation.
- ¦ ¦ ¦ ¦
- 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:
-
- ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-pyberny/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-pyberny
- pkg install py39-pyberny
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-pyberny listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py39-pyberny
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1634426542
SHA256 (pyberny-0.6.3.tar.gz) = b4bd9d3d2d58261e8f1d91b8204cc563617044d4b9daf6aae8feee31893cb336
SIZE (pyberny-0.6.3.tar.gz) = 25628
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-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- Test dependencies:
-
- py39-pytest>0 : devel/py-pytest@py39
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-numpy>=1.16,1<1.25,1 : math/py-numpy@py39
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- There are no ports dependent upon this port
Configuration Options:
- No options to configure
- Options name:
- science_py-pyberny
- USES:
- python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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