Port details on branch 2022Q2 |
- py-geometric Geometry optimization for quantum chemistry
- 1.0_1 science =0 1.0_1Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2020-09-13 20:08:50
- Last Update: 2023-06-27 19:34:34
- Commit Hash: 3d9a815
- Also Listed In: python
- License: BSD3CLAUSE
- WWW:
- https://github.com/leeping/geomeTRIC
- Description:
- This is a geometry optimization code for molecular structures. The code works
by calling external software for the energy and gradient through wrapper
functions. Q-Chem, TeraChem, Psi4, Molpro, and Gaussian 09/16 are supported
quantum chemistry codes through the command line interface. The PySCF and
QCArchive packages also provide interfaces to geomeTRIC for optimization.
MM optimizations using OpenMM and Gromacs are also supported through the
command line interface.
- ¦ ¦ ¦ ¦
- 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:
-
- ${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-geometric/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-geometric
- pkg install py39-geometric
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-geometric listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py39-geometric
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1667893873
SHA256 (geometric-1.0.tar.gz) = 905f4f1a23f72c80788974e57cf9fcc08730c1d4ce994f1114745c3ebcfd4cce
SIZE (geometric-1.0.tar.gz) = 347922
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-ase>0 : science/py-ase@py39
- 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-networkx>0 : math/py-networkx@py39
- py39-six>0 : devel/py-six@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-geometric
- USES:
- python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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