science/dftbplus 25.1 FreeBSD
DFTB+: Package for performing fast atomistic simulations
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- License
- GPLv3
- Categories
- science
Description
DFTB+ is a fast and efficient versatile quantum mechanical simulation software package. Using DFTB+ you can carry out quantum mechanical simulations similar to density functional theory but in an approximate way, typically gaining around two orders of magnitude in speed.
DFTB+ can be used either as a standalone application or embeded it into other academic or commercial simulation packages as a library.
Install
Binary package:
pkg install dftbplusFrom the ports tree:
cd /usr/ports/science/dftbplus/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= dftbplus>0:science/dftbplus
LIB_DEPENDS= libdftbplus.so:science/dftbplusPackages
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 | - | 25.1 | - | - | - |
| FreeBSD:14:quarterly | - | 25.1 | n/a | - | - |
| FreeBSD:15:latest | - | 25.1 | n/a | - | - |
| FreeBSD:15:quarterly | - | 25.1 | n/a | n/a | n/a |
| FreeBSD:16:latest | - | 25.1 | 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.
Library 3
libblas.so: math/blasliblapack.so: math/lapacklibopenblas.so: math/openblas
Runtime 1
${PYTHON_PKGNAMEPREFIX}numpy>=1.16: math/py-numpy
Test 1
bash: shells/bash
The full lists below include those, and their dependencies in turn.
Build dependencies 49
- 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/pkgconf
- devel/readline
- dns/libidn2
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/blas
- math/fftw3
- math/gmp
- math/gsl
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/scalapack
- math/scalapackfx
- misc/hwdata
- net/libfabric
- net/mpich
- net/mpifx
- ports-mgmt/pkg
- print/indexinfo
- science/chimes-calculator
- science/libmbd
- science/libnegf
- science/mctc-lib
- science/mstore
- science/plumed
- science/simple-dftd3
- security/rhash
- shells/bash
- textproc/expat2
- textproc/libxml2
- textproc/toml-f
Run dependencies 42
- 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/fftw3
- math/gmp
- math/gsl
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/py-numpy
- math/scalapack
- math/scalapackfx
- misc/hwdata
- net/libfabric
- net/mpich
- net/mpifx
- print/indexinfo
- science/chimes-calculator
- science/libmbd
- science/libnegf
- science/mctc-lib
- science/mstore
- science/plumed
- science/simple-dftd3
- shells/bash
- textproc/expat2
- textproc/libxml2
- textproc/toml-f
Required by 1
Configuration
Options name: science_dftbplus
| Option | Default | Description |
|---|---|---|
| ARPACK | off | Build with ARPACK for large eigenvalue problems |
| CHIMES | on | Build with ChIMES |
| DFTD3 | on | Build with s-dft3 |
| MBD | on | Build with many-body-dispersion support |
| MPIX | on | MPI (Message Passing Interface) support |
| PLUMED | on | Do metadynamics via the PLUMED2 library |
| POISSON | on | Include Poisson-solver |
| PYTHON | off | Python bindings or support |
| SOCKETS | on | Build with sockets library |
| TBLITE | off | Include xTB support via tblite |
| TRANSPORT | on | Transport via libNEGF |
- USES
- cmake compiler:gcc-c++11-lib fortran pkgconfig python:build shebangfix
- Service scripts
- none
Files
pkg-plist 351
- bin/buildwire
- bin/calc_timeprop_maxpoldir
- bin/calc_timeprop_spectrum
- bin/dftb+
- bin/flux
- bin/integvalue
- bin/makecube
- bin/modes
- bin/phonons
- bin/polyvalue
- bin/printunits
- bin/setupgeom
- bin/skderivs
- bin/splvalue
- bin/waveplot
- include/dftbplus.h
- include/dftbplus/modfiles/ddcosmo_core.mod
- include/dftbplus/modfiles/ddcosmo_solver.mod
- include/dftbplus/modfiles/dftbp_capi.mod
- include/dftbplus/modfiles/dftbp_common_accuracy.mod
- include/dftbplus/modfiles/dftbp_common_assert.mod
- include/dftbplus/modfiles/dftbp_common_atomicmass.mod
- include/dftbplus/modfiles/dftbp_common_atomicrad.mod
- include/dftbplus/modfiles/dftbp_common_blacsenv.mod
- include/dftbplus/modfiles/dftbp_common_coherence.mod
- include/dftbplus/modfiles/dftbp_common_constants.mod
- include/dftbplus/modfiles/dftbp_common_envcheck.mod
- include/dftbplus/modfiles/dftbp_common_environment.mod
- include/dftbplus/modfiles/dftbp_common_file.mod
- include/dftbplus/modfiles/dftbp_common_filesystem.mod
- include/dftbplus/modfiles/dftbp_common_globalenv.mod
- include/dftbplus/modfiles/dftbp_common_hamiltoniantypes.mod
- include/dftbplus/modfiles/dftbp_common_memman.mod
- include/dftbplus/modfiles/dftbp_common_mpienv.mod
- include/dftbplus/modfiles/dftbp_common_optarg.mod
- include/dftbplus/modfiles/dftbp_common_.mod
- include/dftbplus/modfiles/dftbp_common_schedule.mod
- include/dftbplus/modfiles/dftbp_common_status.mod
- include/dftbplus/modfiles/dftbp_common_timer.mod
- include/dftbplus/modfiles/dftbp_common_timerarray.mod
- include/dftbplus/modfiles/dftbp_common_unitconversion.mod
- include/dftbplus/modfiles/dftbp_common_version.mod
- include/dftbplus/modfiles/dftbp_derivs_fermihelper.mod
- include/dftbplus/modfiles/dftbp_derivs_linearresponse.mod
- include/dftbplus/modfiles/dftbp_derivs_numderivs2.mod
- include/dftbplus/modfiles/dftbp_derivs_perturb.mod
- include/dftbplus/modfiles/dftbp_derivs_rotatedegen.mod
- include/dftbplus/modfiles/dftbp_dftb_blockpothelper.mod
- include/dftbplus/modfiles/dftbp_dftb_bondpopulations.mod
- include/dftbplus/modfiles/dftbp_dftb_boundarycond.mod
- include/dftbplus/modfiles/dftbp_dftb_charges.mod
- include/dftbplus/modfiles/dftbp_dftb_coordnumber.mod
- include/dftbplus/modfiles/dftbp_dftb_coulomb.mod
- include/dftbplus/modfiles/dftbp_dftb_dense.mod
- include/dftbplus/modfiles/dftbp_dftb_densitymatrix.mod
- include/dftbplus/modfiles/dftbp_dftb_determinants.mod
- include/dftbplus/modfiles/dftbp_dftb_dftbplusu.mod
- include/dftbplus/modfiles/dftbp_dftb_dftd3param.mod
- include/dftbplus/modfiles/dftbp_dftb_dftd4param.mod
- include/dftbplus/modfiles/dftbp_dftb_dispcommon.mod
- include/dftbplus/modfiles/dftbp_dftb_dispdftd4.mod
- include/dftbplus/modfiles/dftbp_dftb_dispersions.mod
- include/dftbplus/modfiles/dftbp_dftb_dispiface.mod
- include/dftbplus/modfiles/dftbp_dftb_dispmbd.mod
- include/dftbplus/modfiles/dftbp_dftb_dispslaterkirkw.mod
- include/dftbplus/modfiles/dftbp_dftb_dispuff.mod
- include/dftbplus/modfiles/dftbp_dftb_dispuffdata.mod
- include/dftbplus/modfiles/dftbp_dftb_elecconstraints.mod
- include/dftbplus/modfiles/dftbp_dftb_elstatpot.mod
- include/dftbplus/modfiles/dftbp_dftb_encharges.mod
- include/dftbplus/modfiles/dftbp_dftb_energytypes.mod
- include/dftbplus/modfiles/dftbp_dftb_etemp.mod
- include/dftbplus/modfiles/dftbp_dftb_extcharges.mod
- include/dftbplus/modfiles/dftbp_dftb_extfields.mod
- include/dftbplus/modfiles/dftbp_dftb_forces.mod
- include/dftbplus/modfiles/dftbp_dftb_getenergies.mod
- include/dftbplus/modfiles/dftbp_dftb_h5correction.mod
- include/dftbplus/modfiles/dftbp_dftb_halogenx.mod
- include/dftbplus/modfiles/dftbp_dftb_hamiltonian.mod
- include/dftbplus/modfiles/dftbp_dftb_nonscc.mod
- include/dftbplus/modfiles/dftbp_dftb_onsitecorrection.mod
- include/dftbplus/modfiles/dftbp_dftb_orbitalequiv.mod
- include/dftbplus/modfiles/dftbp_dftb_periodic.mod
- include/dftbplus/modfiles/dftbp_dftb_pmlocalisation.mod
- include/dftbplus/modfiles/dftbp_dftb_populations.mod
- include/dftbplus/modfiles/dftbp_dftb_potentials.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_chimesrep.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_pairrepulsive.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_polyrep.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsive.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsivecont.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsivelist.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_splinerep.mod
- include/dftbplus/modfiles/dftbp_dftb_repulsive_twobodyrep.mod
- include/dftbplus/modfiles/dftbp_dftb_scc.mod
- include/dftbplus/modfiles/dftbp_dftb_sccinit.mod
- include/dftbplus/modfiles/dftbp_dftb_shift.mod
- include/dftbplus/modfiles/dftbp_dftb_shortgamma.mod
- include/dftbplus/modfiles/dftbp_dftb_shortgammafuncs.mod
- include/dftbplus/modfiles/dftbp_dftb_simpledftd3.mod
The first 100 are listed.
distinfo 4
| File | Size | SHA256 |
|---|---|---|
| dftbplus-dftbplus-25.1_GH0.tar.gz | 6.342865e+06 | 136088ffc8a3b27adca0cee46272966de62f2c42de91b632597fb12bf13c8d38 |
| aradi-fytest-94e05ac_GH0.tar.gz | 16503 | f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141 |
| dftbplus-testparams-cd7536f_GH0.tar.gz | 2.4900261e+07 | 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3 |
| dftd4-dftd4-056491b_GH0.tar.gz | 355267 | 49f2c03a6bf2ad524cf452ba5d210aef86307dd3750a5aa5ee9d2dab8c5f05d8 |
Commit history 0
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