Port details on branch 2022Q3 |
- py-gpaw DFT and beyond within the projector-augmented wave method in chemistry
- 22.1.0_5 science =0 22.1.0_4Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2018-09-01 18:32:08
- Last Update: 2024-01-01 11:49:51
- Commit Hash: f2489ab
- Also Listed In: python
- License: GPLv3+
- WWW:
- https://wiki.fysik.dtu.dk/gpaw/
- Description:
- GPAW is a density-functional theory (DFT) Python code based on the
projector-augmented wave (PAW) method and the atomic simulation
environment (ASE). It uses plane-waves, atom-centered basis-functions
or real-space uniform grids combined with multigrid methods.
- ¦ ¦ ¦ ¦
- 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:
-
- ${PYTHON_PKGNAMEPREFIX}gpaw>0:science/py-gpaw@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-gpaw/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-gpaw
- pkg install py39-gpaw
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-gpaw listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py39-gpaw
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1642067411
SHA256 (gpaw-22.1.0.tar.gz) = 2d2509e9e4b23205f5576ddfd1b0e9d9ac8cea1cf80ae1216af29513bd3cc42a
SIZE (gpaw-22.1.0.tar.gz) = 1625694
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<1.26,1 : math/py-numpy@py39
- gettext-runtime>=0.22_1 : devel/gettext-runtime
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- Test dependencies:
-
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-ase>0 : science/py-ase@py39
- py39-matplotlib>0 : math/py-matplotlib@py39
- py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
- py39-scipy>=0 : science/py-scipy@py39
- gpaw-setups>0 : science/gpaw-setups
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- Library dependencies:
-
- libblas.so : math/blas
- libmpich.so : net/mpich
- libopenblas.so : math/openblas
- libxc.so : science/libxc
- libintl.so : devel/gettext-runtime
- There are no ports dependent upon this port
Configuration Options:
- No options to configure
- Options name:
- science_py-gpaw
- USES:
- gettext-runtime localbase python shebangfix
- pkg-message:
- For install:
- You installed GPAW, the system for DFT computations in quantum
chemistry.
In order to use this package you most likely need to also install
science/gpaw-setups that contains data files for electronic
configurations for many elements of the periodic table.
- Master Sites:
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