| Port details |
- py-symfc Generate symmetrized force constants
- 1.2.2 science
 =0      1.1.6Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2024-11-15 09:21:21
- Last Update: 2025-01-17 09:58:20
- Commit Hash: 15c5232
- Also Listed In: python
- License: BSD3CLAUSE
- WWW:
- https://github.com/symfc/symfc
- Description:
- Atomic vibrations in crystals are often conveniently described using the phonon
model. In this model, the crystal potential is expanded into a Taylor series
with respect to atomic displacements from their equilibrium positions, and the
expansion coefficients are referred to as force constants.
Predicting phonon properties through computer simulations is becoming
increasingly popular, with the supercell approach being one of the techniques
employed for phonon calculations. In this method, force constants are derived
from datasets of atomic forces and displacements obtained from supercell
snapshots, which feature various configurations of atomic displacements.
While force constants possess specific symmetries, those computed from
displacement-force datasets often do not adhere to these symmetries due to
factors such as numerical noise or approximations used. Symfc is a software
designed to compute force constants from displacement-force datasets in the
supercell approach, ensuring they meet the required symmetry constraints.
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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:
-
- ${PYTHON_PKGNAMEPREFIX}symfc>0:science/py-symfc@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-symfc/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-symfc
- pkg install py311-symfc
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-symfc listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py311-symfc
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1737102111
SHA256 (symfc-1.2.2.tar.gz) = 13bbe6e07ab5f34bdd24485a5bc583fff48ef6cf5b150368dc4fcf79515f34b3
SIZE (symfc-1.2.2.tar.gz) = 838631
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-setuptools>0 : devel/py-setuptools@py311
- py311-wheel>0 : devel/py-wheel@py311
- cython-3.11 : lang/cython@py311
- python3.11 : lang/python311
- py311-build>=0 : devel/py-build@py311
- py311-installer>=0 : devel/py-installer@py311
- 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-spglib>0 : science/py-spglib@py311
- python3.11 : lang/python311
- This port is required by:
- for Run
-
- science/py-phonopy
Configuration Options:- No options to configure
- Options name:
- science_py-symfc
- USES:
- python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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