BSD Portsscience/dftd4 4.3.0 FreeBSD
Atomic-charge dependent london dispersion correction computation
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
de8aed5191- License
- GPLv3
- Categories
- science
Description
DFTD4 provides a generally applicable, charge-dependent London-dispersion correction for Density Functional Theory (DFT) calculations and other atomistic modeling methods. It addresses the missing van-der-Waals (vdW) interactions from standard exchange-correlation functionals by approximating them based solely on the system's structure, enabling rapid computation.
This software can be linked as an external package to various DFT codes, such as VASP, to add vdW energies, forces, and stresses for structure relaxation and molecular dynamics simulations. It features functional-specific parameters for numerous density functionals and offers API support for Fortran, C, and Python, making it a versatile tool for computational chemistry and physics.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/dftd4 | 4.3.0 |
| DragonFly | science/dftd4 | 3.7.0_1 |
Install
Binary package:
pkg install dftd4From the ports tree:
cd /usr/ports/science/dftd4/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= dftd4>0:science/dftd4
LIB_DEPENDS= libdftd4.so:science/dftd4Packages
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 | - | 4.2.0_1 | - | 3.7.0_1 | 4.2.0_1 |
| FreeBSD:14:quarterly | - | 4.2.0_1 | n/a | 3.7.0_1 | 4.2.0_1 |
| FreeBSD:15:latest | - | 4.2.0_1 | n/a | 3.7.0_1 | 3.7.0_1 |
| FreeBSD:15:quarterly | - | 4.2.0_1 | n/a | n/a | n/a |
| FreeBSD:16:latest | - | 4.2.0_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.
Build 1
mstore>0: science/mstore
Library 3
libmctc-lib.so: science/mctc-liblibmulticharge.so: science/multichargelibopenblas.so: math/openblas
The full lists below include those, and their dependencies in turn.
Build dependencies 21
Run dependencies 11
Required by 2
Configuration
No options to configure.
- USES
- cmake:testing fortran
- Service scripts
- none
Files
pkg-plist 44
- bin/dftd4
- include/dftd4.h
- include/dftd4/dftd4.mod
- include/dftd4/dftd4_api.mod
- include/dftd4/dftd4_blas.mod
- include/dftd4/dftd4_cutoff.mod
- include/dftd4/dftd4_damping.mod
- include/dftd4/dftd4_damping_atm.mod
- include/dftd4/dftd4_damping_rational.mod
- include/dftd4/dftd4_data.mod
- include/dftd4/dftd4_data_covrad.mod
- include/dftd4/dftd4_data_en.mod
- include/dftd4/dftd4_data_hardness.mod
- include/dftd4/dftd4_data_r4r2.mod
- include/dftd4/dftd4_data_wfpair.mod
- include/dftd4/dftd4_data_zeff.mod
- include/dftd4/dftd4_disp.mod
- include/dftd4/dftd4_model.mod
- include/dftd4/dftd4_model_d4.mod
- include/dftd4/dftd4_model_d4s.mod
- include/dftd4/dftd4_model_type.mod
- include/dftd4/dftd4_model_utils.mod
- include/dftd4/dftd4_ncoord.mod
- include/dftd4/dftd4_numdiff.mod
- include/dftd4/dftd4_output.mod
- include/dftd4/dftd4_param.mod
- include/dftd4/dftd4_partition.mod
- include/dftd4/dftd4_reference.mod
- include/dftd4/dftd4_utils.mod
- include/dftd4/dftd4_version.mod
- lib/cmake/dftd4/Findcustom-blas.cmake
- lib/cmake/dftd4/Findcustom-lapack.cmake
- lib/cmake/dftd4/Findmctc-lib.cmake
- lib/cmake/dftd4/Findmstore.cmake
- lib/cmake/dftd4/Findmulticharge.cmake
- lib/cmake/dftd4/dftd4-config-version.cmake
- lib/cmake/dftd4/dftd4-config.cmake
- lib/cmake/dftd4/dftd4-targets-.cmake
- lib/cmake/dftd4/dftd4-targets.cmake
- lib/cmake/dftd4/dftd4-utils.cmake
- lib/libdftd4.so
- lib/libdftd4.so.4
- lib/libdftd4.so.4.3.0
- libdata/pkgconfig/dftd4.pc
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| dftd4-dftd4-v4.3.0_GH0.tar.gz | 505447 | f904df226785644ce174f65c7235d0d5a7ead5861880f7b174dd92566522a14c |