Port details on branch 2022Q3 |
- jdftx Software for joint density functional theory in chemistry
- 1.7.0_5 science =0 1.7.0_4Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2018-09-01 06:50:02
- Last Update: 2024-01-01 11:49:51
- Commit Hash: f2489ab
- License: GPLv3+
- WWW:
- https://jdftx.org/
- Description:
- JDFTx is a software package for quantum chemistry computations.
JDFTx supports all the standard functionality present in any electronic DFT
software. It supports several semilocal, meta-GGA and EXX-hybrid
exchange-correlation functions, with additional options available by linking to
LibXC [18]. DFT+U [5] is available for treating localized electrons. Pair
potential dispersion corrections [10] are available for including van der Waals
interactions. JDFTx supports several formats of norm-conserving and ultrasoft
pseudopotentials and comes pre-installed with an opens-ource library for each.
With truncated Coulomb interactions [27], JDFTx enables accurate calculations
of systems of any dimensionality from 0 to 3: molecules, wires, slabs/2D
materials and bulk.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/jdftx/ && make install clean
- To add the package, run one of these commands:
- pkg install science/jdftx
- pkg install jdftx
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: jdftx
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1643474775
SHA256 (shankar1729-jdftx-v1.7.0_GH0.tar.gz) = 876374efbf785d02fdf547f7cf64deedc6f5618f5449e775a4c20b28f1696e3d
SIZE (shankar1729-jdftx-v1.7.0_GH0.tar.gz) = 57393388
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:
-
- bash : shells/bash
- cmake : devel/cmake-core
- gfortran12 : lang/gcc12
- as : devel/binutils
- Test dependencies:
-
- bash : shells/bash
- Runtime dependencies:
-
- bash : shells/bash
- gfortran12 : lang/gcc12
- Library dependencies:
-
- libblas.so : math/blas
- libcblas.so : math/cblas
- libfftw3.so : math/fftw3
- libgsl.so : math/gsl
- liblapack.so : math/lapack
- libxc.so : science/libxc
- libmpich.so : net/mpich
- There are no ports dependent upon this port
Configuration Options:
- ===> The following configuration options are available for jdftx-1.7.0_5:
HDF5=off: HDF-5 data format support
LIBXC=on: Use LibXC for additional exchange-correlation functionals
MPI=on: MPI (Message Passing Interface) support
OCTAVE=off: With Octave support (only for one script: dryRunToPDB)
SCALAPACK=off: Enable ScaLAPACK support
===> Use 'make config' to modify these settings
- Options name:
- science_jdftx
- USES:
- compiler:c++11-lang cmake fortran localbase:ldflags shebangfix
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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