BSD Portsscience/nwchem 7.3.1_1 FreeBSD
High-performance computational chemistry software
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- License
- ECL20
- Categories
- science
Description
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
NWChem software can handle: * Biomolecules, nanostructures, and solid-state * From quantum to classical, and all combinations * Ground and excited-states * Gaussian basis functions or plane-waves * Scaling from one to thousands of processors * Properties and relativistic effects
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/nwchem | 7.3.1_1 |
| DragonFly | science/nwchem | 7.2.3_2 |
Install
Binary package:
pkg install nwchemFrom the ports tree:
cd /usr/ports/science/nwchem/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= nwchem>0:science/nwchemPackages
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 | - | 7.3.1_1 | - | 7.2.3_2 | 7.3.1_1 |
| FreeBSD:14:quarterly | - | 7.3.1_1 | n/a | 7.2.3_2 | 7.3.1_1 |
| FreeBSD:15:latest | - | 7.3.1_1 | n/a | 7.2.3_2 | 7.2.3_2 |
| FreeBSD:15:quarterly | - | 7.3.1_1 | n/a | n/a | n/a |
| FreeBSD:16:latest | - | 7.3.1_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
bash: shells/bash
Library 4
libblas.so: math/blaslibga.so: devel/galibhwloc.so: devel/hwloc2libscalapack.so: math/scalapack
Runtime 1
nwchem-data>0: science/nwchem-data
Test 1
bash: shells/bash
The full lists below include those, and their dependencies in turn.
Build dependencies 39
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/cmake-core
- devel/ga
- devel/gettext-runtime
- devel/gmake
- 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/gmp
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/scalapack
- misc/hwdata
- net/libfabric
- net/mpich
- ports-mgmt/pkg
- print/indexinfo
- security/rhash
- shells/bash
- textproc/expat2
- textproc/libxml2
Run dependencies 30
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/ga
- 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/gmp
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/scalapack
- misc/hwdata
- net/libfabric
- net/mpich
- print/indexinfo
- science/nwchem-data
- textproc/expat2
- textproc/libxml2
No port depends on this one.
Configuration
Options name: science_nwchem
| Option | Default | Description |
|---|---|---|
| BLAS_SIZE_4 | on | BLAS_SIZE=4 |
| BLAS_SIZE_8 | off | BLAS_SIZE=8 |
| LIBXC | on | Use libxc |
| MPICH | on | Parallel processing support via MPICH |
| NOMPI | off | MPI isn't used |
| OPENMPI | off | Parallel processing support via Open MPI |
| PYTHON | on | Enable Python syntax in input files |
- USES
- cmake:indirect fortran gettext-runtime gmake perl5 pkgconfig
- Service scripts
- none
Files
distinfo 3
| File | Size | SHA256 |
|---|---|---|
| nwchem-7.3.1/nwchem-7.3.1-release.revision-23c3b41b-src.2025-11-06.tar.gz | 2.3637545e+08 | 2dc7d715615ac9f3fc1ddc5c464f77db56bb53473a029d993c900153bae8a1ab |
| nwchem-7.3.1/dftd3.tgz | 555804 | d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59 |
| nwchem-7.3.1/libxc-7.0.0.tar.gz | 6.7985837e+07 | 8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77 |
Master sites 3
- https://github.com/nwchemgit/nwchem/releases/download/v7.3.1-release/
- https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/:dft3
- https://gitlab.com/libxc/libxc/-/archive/7.0.0/:libxc
Commit history 0
No commits in the history this site was built from.