BSD Portsscience/mrchem 1.1.4_1 FreeBSD
MultiResolution Chemistry
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- License
- GPLv3
- Categories
- science
- Package size
- 699.0 KiB, 2752.7 KiB installed
Description
MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory).
The code is being developed at the Hylleraas Centre for Quantum Molecular Sciences at UiT - The Arctic University of Norway.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/mrchem | 1.1.4_1 |
| DragonFly | science/mrchem | 1.1.4 |
Install
Binary package:
pkg install mrchemFrom the ports tree:
cd /usr/ports/science/mrchem/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= mrchem>0:science/mrchemPackages
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 | 1.1.4_1 | 1.1.4_1 | - | 1.1.4 | 1.1.4_1 |
| FreeBSD:14:quarterly | 1.1.4_1 | 1.1.4_1 | n/a | 1.1.4 | 1.1.4_1 |
| FreeBSD:15:latest | 1.1.4_1 | 1.1.4_1 | n/a | 1.1.4 | 1.1.4 |
| FreeBSD:15:quarterly | 1.1.4_1 | 1.1.4_1 | n/a | n/a | n/a |
| FreeBSD:16:latest | 1.1.4_1 | 1.1.4_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
nlohmann-json>0: devel/nlohmann-json
Library 2
libmrcpp.so: science/mrcpplibxcfun.so: science/xcfun
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/ninja
- devel/nlohmann-json
- devel/readline
- dns/libidn2
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/blas
- math/eigen3
- math/gmp
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- misc/hwdata
- net/libfabric
- net/mpich
- ports-mgmt/pkg
- print/indexinfo
- science/mrcpp
- science/xcfun
- security/rhash
- textproc/expat2
- textproc/libxml2
Run dependencies 21
Required by 1
Configuration
Options name: science_mrchem
| Option | Default | Description |
|---|---|---|
| ARCH_FLAGS | off | Enable architecture-specific compiler flags |
| MPICH | on | Parallel processing support via MPICH |
| NOMPI | off | Build without parallel processing support |
| OPENMPI | off | Parallel processing support via Open MPI |
| PYTHON | off | Python bindings or support |
- USES
- cmake:testing compiler:c++14-lang eigen:3 shebangfix
- Service scripts
- none
Files
pkg-plist 149
- bin/mrchem
- bin/mrchem.x
- include/MRChem/config.h
- include/MRChem/driver.h
- include/MRChem/mrchem.h
- include/MRChem/mrenv.h
- include/MRChem/parallel.h
- include/MRChem/version.h
- %%PYTHON_SITELIBDIR%%/mrchem/CUBEparser.py
- %%PYTHON_SITELIBDIR%%/mrchem/__init__.py
- %%PYTHON_SITELIBDIR%%/mrchem/api.py
- %%PYTHON_SITELIBDIR%%/mrchem/cli.py
- %%PYTHON_SITELIBDIR%%/mrchem/config.py
- %%PYTHON_SITELIBDIR%%/mrchem/helpers.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/__init__.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/api.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/cli.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/atoms.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/exceptions.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/getkw.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/lexer.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/__init__.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/actions.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/common.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/core.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/exceptions.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/helpers.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/results.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/testing.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/unicode.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/util.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/types.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/utils.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation_plumbing.py
- %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/views.py
- %%PYTHON_SITELIBDIR%%/mrchem/periodictable.py
- %%PYTHON_SITELIBDIR%%/mrchem/physical_constants.py
- %%PYTHON_SITELIBDIR%%/mrchem/update_input_parser.py
- %%PYTHON_SITELIBDIR%%/mrchem/validators.py
- share/MRChem/sad_basis/Ag.bas
- share/MRChem/sad_basis/Ag.dens
- share/MRChem/sad_basis/Al.bas
- share/MRChem/sad_basis/Al.dens
- share/MRChem/sad_basis/Ar.bas
- share/MRChem/sad_basis/Ar.dens
- share/MRChem/sad_basis/As.bas
- share/MRChem/sad_basis/As.dens
- share/MRChem/sad_basis/B.bas
- share/MRChem/sad_basis/B.dens
- share/MRChem/sad_basis/Be.bas
- share/MRChem/sad_basis/Be.dens
- share/MRChem/sad_basis/Br.bas
- share/MRChem/sad_basis/Br.dens
- share/MRChem/sad_basis/C.bas
- share/MRChem/sad_basis/C.dens
- share/MRChem/sad_basis/Ca.bas
- share/MRChem/sad_basis/Ca.dens
- share/MRChem/sad_basis/Cd.bas
- share/MRChem/sad_basis/Cd.dens
- share/MRChem/sad_basis/Cl.bas
- share/MRChem/sad_basis/Cl.dens
- share/MRChem/sad_basis/Co.bas
- share/MRChem/sad_basis/Co.dens
- share/MRChem/sad_basis/Cr.bas
- share/MRChem/sad_basis/Cr.dens
- share/MRChem/sad_basis/Cu.bas
- share/MRChem/sad_basis/Cu.dens
- share/MRChem/sad_basis/F.bas
- share/MRChem/sad_basis/F.dens
- share/MRChem/sad_basis/Fe.bas
- share/MRChem/sad_basis/Fe.dens
- share/MRChem/sad_basis/Ga.bas
- share/MRChem/sad_basis/Ga.dens
- share/MRChem/sad_basis/Ge.bas
- share/MRChem/sad_basis/Ge.dens
- share/MRChem/sad_basis/H.bas
- share/MRChem/sad_basis/H.dens
- share/MRChem/sad_basis/He.bas
- share/MRChem/sad_basis/He.dens
- share/MRChem/sad_basis/I.bas
- share/MRChem/sad_basis/I.dens
- share/MRChem/sad_basis/In.bas
- share/MRChem/sad_basis/In.dens
- share/MRChem/sad_basis/K.bas
- share/MRChem/sad_basis/K.dens
- share/MRChem/sad_basis/Kr.bas
- share/MRChem/sad_basis/Kr.dens
- share/MRChem/sad_basis/Li.bas
- share/MRChem/sad_basis/Li.dens
- share/MRChem/sad_basis/Mg.bas
- share/MRChem/sad_basis/Mg.dens
- share/MRChem/sad_basis/Mn.bas
- share/MRChem/sad_basis/Mn.dens
- share/MRChem/sad_basis/Mo.bas
- share/MRChem/sad_basis/Mo.dens
- share/MRChem/sad_basis/N.bas
- share/MRChem/sad_basis/N.dens
- share/MRChem/sad_basis/Na.bas
The first 100 are listed.
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| MRChemSoft-mrchem-v1.1.4_GH0.tar.gz | 4.241663e+06 | 80724ee337d3d48af559342ee090d883c90662d2d60a1c5219a6a18c9bd32d6c |
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