science/dalton 2020.0_7
Powerful molecular electronic structure program for quantum chemistry
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
4747535d87- License
- LGPL21
- Categories
- science
- Package size
- 17947.6 KiB, 54391.3 KiB installed
Description
The Dalton program is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function.
Install
As a binary package — by origin, or by package name:
pkg install science/dalton
pkg install daltonFrom the ports tree:
cd /usr/ports/science/dalton/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= dalton>0:science/daltonPackages
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 | 2020.0_7 | 2020.0_7 | - | - | 2020.0_7 |
| FreeBSD:14:quarterly | 2020.0_7 | 2020.0_7 | n/a | - | 2020.0_7 |
| FreeBSD:15:latest | 2020.0_7 | 2020.0_7 | n/a | - | 2020.0_6 |
| FreeBSD:15:quarterly | 2020.0_7 | 2020.0_7 | n/a | n/a | n/a |
| FreeBSD:16:latest | 2020.0_7 | 2020.0_7 | 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 2
liblapack.so: math/lapacklibopenblas.so: math/openblas
Runtime 1
bash: shells/bash
The full lists below include those, and their dependencies in turn.
All build dependencies 24
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/cmake-core
- devel/gettext-runtime
- devel/jsoncpp
- devel/libffi
- devel/libunistring
- devel/libuv
- devel/readline
- dns/libidn2
- lang/gcc14
- lang/python312
- math/blas
- math/gmp
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- ports-mgmt/pkg
- print/indexinfo
- security/rhash
- textproc/expat2
All run dependencies 13
No port depends on this one.
Configuration
No options to configure.
- USES
- cmake:noninja fortran python:build shebangfix
- Service scripts
- none
Files
pkg-plist 345
- bin/dalton
- bin/dalton.x
- share/dalton/GIT_HASH
- share/dalton/VERSION
- share/dalton/basis/3-21++G
- share/dalton/basis/3-21++G*
- share/dalton/basis/3-21G
- share/dalton/basis/3-21G*
- share/dalton/basis/4-31G
- share/dalton/basis/6-31++G
- share/dalton/basis/6-31++G*
- share/dalton/basis/6-31++G**
- share/dalton/basis/6-31+G
- share/dalton/basis/6-31+G*
- share/dalton/basis/6-311++G(2d,2p)
- share/dalton/basis/6-311++G(3df,3pd)
- share/dalton/basis/6-311++G**
- share/dalton/basis/6-311+G*
- share/dalton/basis/6-311G
- share/dalton/basis/6-311G(2df,2pd)
- share/dalton/basis/6-311G*
- share/dalton/basis/6-311G**
- share/dalton/basis/6-31G
- share/dalton/basis/6-31G(3df,3pd)
- share/dalton/basis/6-31G*
- share/dalton/basis/6-31G**
- share/dalton/basis/ANO-DK3
- share/dalton/basis/ANO-RCC
- share/dalton/basis/Ahlrichs-Coulomb-Fit
- share/dalton/basis/Ahlrichs-TZV
- share/dalton/basis/Ahlrichs-VDZ
- share/dalton/basis/Ahlrichs-VTZ
- share/dalton/basis/Ahlrichs-pVDZ
- share/dalton/basis/Almlof-Taylor-ANO
- share/dalton/basis/DZ(Dunning)
- share/dalton/basis/DZ+Rydberg(Dunning)
- share/dalton/basis/DZP(Dunning)
- share/dalton/basis/DZP+Diffuse(Dunning)
- share/dalton/basis/DZP+Rydberg(Dunning)
- share/dalton/basis/GAMESS-PVTZ
- share/dalton/basis/GAMESS-VTZ
- share/dalton/basis/Huckel
- share/dalton/basis/Huckel_old
- share/dalton/basis/Huz-II
- share/dalton/basis/Huz-III
- share/dalton/basis/Huz-IIIsu3
- share/dalton/basis/Huz-IIsu2
- share/dalton/basis/Huz-IV
- share/dalton/basis/Huz-IVsu4
- share/dalton/basis/MINI(Huzinaga)
- share/dalton/basis/MINI(Scaled)
- share/dalton/basis/McLean-Chandler-VTZ
- share/dalton/basis/N07D:B3LYP
- share/dalton/basis/NASA-Ames-ANO
- share/dalton/basis/NQvD
- share/dalton/basis/STO-2G
- share/dalton/basis/STO-3G
- share/dalton/basis/STO-6G
- share/dalton/basis/SV(Dunning-Hay)
- share/dalton/basis/SV+DoubleRydberg(Dunning-Hay)
- share/dalton/basis/SV+Rydberg(Dunning-Hay)
- share/dalton/basis/SVP(Dunning-Hay)
- share/dalton/basis/SVP+Diffuse(Dunning-Hay)
- share/dalton/basis/Sadlej-pVTZ
- share/dalton/basis/Sadlej-pVTZ-J
- share/dalton/basis/TZ(Dunning)
- share/dalton/basis/Turbomole-DZ
- share/dalton/basis/Turbomole-DZP
- share/dalton/basis/Turbomole-QZV
- share/dalton/basis/Turbomole-QZVP
- share/dalton/basis/Turbomole-QZVPP
- share/dalton/basis/Turbomole-SV
- share/dalton/basis/Turbomole-SVP
- share/dalton/basis/Turbomole-TZ
- share/dalton/basis/Turbomole-TZP
- share/dalton/basis/Turbomole-TZV
- share/dalton/basis/Turbomole-TZV2P
- share/dalton/basis/Turbomole-TZVP
- share/dalton/basis/Turbomole-TZVPP
- share/dalton/basis/Turbomole-TZVPPP
- share/dalton/basis/UnitTest_genD
- share/dalton/basis/UnitTest_genF
- share/dalton/basis/UnitTest_genP
- share/dalton/basis/UnitTest_genS
- share/dalton/basis/UnitTest_segD
- share/dalton/basis/UnitTest_segD1p
- share/dalton/basis/UnitTest_segF
- share/dalton/basis/UnitTest_segF1p
- share/dalton/basis/UnitTest_segP
- share/dalton/basis/UnitTest_segP1p
- share/dalton/basis/UnitTest_segS
- share/dalton/basis/UnitTest_segS1p
- share/dalton/basis/UnitTest_segSP
- share/dalton/basis/Wachtersa+f
- share/dalton/basis/ano-1
- share/dalton/basis/ano-2
- share/dalton/basis/ano-3
- share/dalton/basis/ano-4
- share/dalton/basis/apc-0
- share/dalton/basis/apc-1
The first 100 are listed.
distinfo 4
| File | Size | SHA256 |
|---|---|---|
| cstein-qfitlib-1acdc9863fdeae2cdbc7f5a599413257a095b8ad_GH0.tar.gz | 50434 | cba2b900f9916b8eadf7678f5702990435119073bae2bca98ff7cf4b05f9bcfd |
| dalton-dalton-66052b3af5ea7225e31178bf9a8b031913c72190_GL0.tar.gz | 3.4743446e+07 | 77154fe5d4a524adda4b8dcd22a7ee62418f4b3411e9103dd34f12ac789b208c |
| bingao-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz | 2.890037e+06 | df2e31d63224f7cc00464a9fa79a47b5188e99104554fa89b103573e481e6cc3 |
| pe-software-pelib-public-cf49a6e04fdca09af6245fb68a36d20b68552ace_GL0.tar.gz | 86735 | af2dcb27bda6665d921ae0e88884e610d49aa87499d7942cf24a0c8d31e90e54 |