BSD Portsscience/jdftx 1.7.0_10 FreeBSD
Software for joint density functional theory in chemistry
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
365efad1d0- License
- GPLv3+
- Categories
- science
- Package size
- 50682.3 KiB, 83188.8 KiB installed
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.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/jdftx | 1.7.0_10 |
| DragonFly | science/jdftx | 1.7.0_6 |
| GhostBSD | science/jdftx | 1.7.0_9 |
Install
Binary package:
pkg install jdftxFrom the ports tree:
cd /usr/ports/science/jdftx/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= jdftx>0:science/jdftx
LIB_DEPENDS= libjdftx.so:science/jdftxPackages
The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | 1.7.0_10 | 1.7.0_10 | - | 1.7.0_6 | 1.7.0_10 |
| FreeBSD:14:quarterly | 1.7.0_10 | 1.7.0_10 | n/a | 1.7.0_6 | 1.7.0_10 |
| FreeBSD:15:latest | 1.7.0_10 | 1.7.0_10 | n/a | 1.7.0_6 | 1.7.0_6 |
| FreeBSD:15:quarterly | 1.7.0_10 | 1.7.0_10 | n/a | n/a | n/a |
| FreeBSD:16:latest | 1.7.0_10 | 1.7.0_10 | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
As this port's Makefile names them.
Build 1
bash: shells/bash
Library 5
libblas.so: math/blaslibcblas.so: math/cblaslibfftw3.so: math/fftw3libgsl.so: math/gslliblapack.so: math/lapack
Runtime 1
bash: shells/bash
Test 1
bash: shells/bash
The full lists below include those, and their dependencies in turn.
Build dependencies 38
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/cmake-core
- devel/gettext-runtime
- devel/hwloc2
- devel/json-c
- devel/jsoncpp
- devel/level-zero
- devel/libepoll-shim
- devel/libffi
- devel/libpciaccess
- devel/libunistring
- devel/libuv
- devel/readline
- dns/libidn2
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/blas
- math/cblas
- math/fftw3
- math/gmp
- math/gsl
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- misc/hwdata
- net/libfabric
- net/mpich
- ports-mgmt/pkg
- print/indexinfo
- science/libxc
- security/rhash
- shells/bash
- textproc/expat2
- textproc/libxml2
Run dependencies 31
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/gettext-runtime
- devel/hwloc2
- devel/json-c
- devel/level-zero
- devel/libepoll-shim
- devel/libffi
- devel/libpciaccess
- devel/readline
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/blas
- math/cblas
- math/fftw3
- math/gmp
- math/gsl
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- misc/hwdata
- net/libfabric
- net/mpich
- print/indexinfo
- science/libxc
- shells/bash
- textproc/expat2
- textproc/libxml2
No port depends on this one.
Configuration
Options name: science_jdftx
| Option | Default | Description |
|---|---|---|
| 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 |
- USES
- compiler:c++11-lang cmake fortran localbase:ldflags shebangfix
- Service scripts
- none
Files
pkg-plist 907
- bin/jdftx
- bin/phonon
- bin/wannier
- include/jdftx/commands/ParamList.h
- include/jdftx/commands/command.h
- include/jdftx/commands/minimize.h
- include/jdftx/commands/parser.h
- include/jdftx/config.h
- include/jdftx/core/BlasExtra.h
- include/jdftx/core/BlasExtra_internal.h
- include/jdftx/core/Blip.h
- include/jdftx/core/Coulomb.h
- include/jdftx/core/CoulombIsolated.h
- include/jdftx/core/CoulombKernel.h
- include/jdftx/core/CoulombPeriodic.h
- include/jdftx/core/CoulombSlab.h
- include/jdftx/core/CoulombWire.h
- include/jdftx/core/Coulomb_ExchangeEval.h
- include/jdftx/core/Coulomb_internal.h
- include/jdftx/core/EnergyComponents.h
- include/jdftx/core/GpuKernelUtils.h
- include/jdftx/core/GpuUtil.h
- include/jdftx/core/GridInfo.h
- include/jdftx/core/H5io.h
- include/jdftx/core/LatticeUtils.h
- include/jdftx/core/LoopMacros.h
- include/jdftx/core/MPIUtil.h
- include/jdftx/core/ManagedMemory.h
- include/jdftx/core/Minimize.h
- include/jdftx/core/MinimizeParams.h
- include/jdftx/core/Minimize_lBFGS.h
- include/jdftx/core/Minimize_linmin.h
- include/jdftx/core/Operators.h
- include/jdftx/core/Operators_internal.h
- include/jdftx/core/Pulay.h
- include/jdftx/core/PulayParams.h
- include/jdftx/core/RadialFunction.h
- include/jdftx/core/Random.h
- include/jdftx/core/ScalarField.h
- include/jdftx/core/ScalarFieldArray.h
- include/jdftx/core/ScalarFieldIO.h
- include/jdftx/core/SphericalHarmonics.h
- include/jdftx/core/Spline.h
- include/jdftx/core/Thread.h
- include/jdftx/core/Units.h
- include/jdftx/core/Util.h
- include/jdftx/core/VectorField.h
- include/jdftx/core/WignerSeitz.h
- include/jdftx/core/matrix.h
- include/jdftx/core/matrix3.h
- include/jdftx/core/scalar.h
- include/jdftx/core/scaled.h
- include/jdftx/core/string.h
- include/jdftx/core/tensor3.h
- include/jdftx/core/vector3.h
- include/jdftx/electronic/BandDavidson.h
- include/jdftx/electronic/BandMinimizer.h
- include/jdftx/electronic/Basis.h
- include/jdftx/electronic/ColumnBundle.h
- include/jdftx/electronic/ColumnBundleOperators_internal.h
- include/jdftx/electronic/ColumnBundleTransform.h
- include/jdftx/electronic/Control.h
- include/jdftx/electronic/DOS.h
- include/jdftx/electronic/Dump.h
- include/jdftx/electronic/DumpBGW_internal.h
- include/jdftx/electronic/Dump_internal.h
- include/jdftx/electronic/ElecInfo.h
- include/jdftx/electronic/ElecMinimizer.h
- include/jdftx/electronic/ElecVars.h
- include/jdftx/electronic/ElectronScattering.h
- include/jdftx/electronic/Energies.h
- include/jdftx/electronic/Everything.h
- include/jdftx/electronic/ExCorr.h
- include/jdftx/electronic/ExCorr_OrbitalDep_GLLBsc.h
- include/jdftx/electronic/ExCorr_internal.h
- include/jdftx/electronic/ExCorr_internal_GGA.h
- include/jdftx/electronic/ExCorr_internal_LDA.h
- include/jdftx/electronic/ExCorr_internal_mGGA.h
- include/jdftx/electronic/ExactExchange.h
- include/jdftx/electronic/IonicDynamics.h
- include/jdftx/electronic/IonicDynamicsParams.h
- include/jdftx/electronic/IonInfo.h
- include/jdftx/electronic/IonicMinimizer.h
- include/jdftx/electronic/LatticeMinimizer.h
- include/jdftx/electronic/Polarizability.h
- include/jdftx/electronic/RadialSchrodinger.h
- include/jdftx/electronic/SCF.h
- include/jdftx/electronic/SCFparams.h
- include/jdftx/electronic/SpeciesInfo.h
- include/jdftx/electronic/SpeciesInfo_internal.h
- include/jdftx/electronic/Symmetries.h
- include/jdftx/electronic/TetrahedralDOS.h
- include/jdftx/electronic/VanDerWaals.h
- include/jdftx/electronic/VanDerWaalsD2.h
- include/jdftx/electronic/VanDerWaalsD3.h
- include/jdftx/electronic/VanDerWaalsD3_data.h
- include/jdftx/electronic/VanDerWaalsD3_data_C6.h
- include/jdftx/electronic/Vibrations.h
- include/jdftx/electronic/symbols.h
- include/jdftx/fluid/ConvCoupling.h
The first 100 are listed.
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| shankar1729-jdftx-v1.7.0_GH0.tar.gz | 5.7393388e+07 | 876374efbf785d02fdf547f7cf64deedc6f5618f5449e775a4c20b28f1696e3d |