science/py-geometric 1.1.1
Geometry optimization for quantum chemistry
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- License
- BSD3CLAUSE
- Categories
- science, python
- Package size
- 698.9 KiB, 4532.1 KiB installed
Description
This is a geometry optimization code for molecular structures. The code works by calling external software for the energy and gradient through wrapper functions. Q-Chem, TeraChem, Psi4, Molpro, and Gaussian 09/16 are supported quantum chemistry codes through the command line interface. The PySCF and QCArchive packages also provide interfaces to geomeTRIC for optimization. MM optimizations using OpenMM and Gromacs are also supported through the command line interface.
Install
As a binary package — by origin, or by package name:
pkg install science/py-geometric
pkg install py312-geometricFrom the ports tree:
cd /usr/ports/science/py-geometric/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= py312-geometric>0:science/py-geometricPackages
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 | 1.1.1 | 1.1.1 | - | 1.1_1 | 1.1.1 |
| FreeBSD:14:quarterly | 1.1.1 | 1.1.1 | n/a | 1.1_1 | 1.1.1 |
| FreeBSD:15:latest | 1.1.1 | 1.1.1 | n/a | 1.1_1 | 1.1_1 |
| FreeBSD:15:quarterly | 1.1.1 | 1.1.1 | n/a | n/a | n/a |
| FreeBSD:16:latest | 1.1.1 | 1.1.1 | 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.
Runtime 4
${PYTHON_PKGNAMEPREFIX}numpy>=1.11: math/py-numpy${PYTHON_PKGNAMEPREFIX}networkx>0: math/py-networkx${PYTHON_PKGNAMEPREFIX}scipy>0: science/py-scipy${PYTHON_PKGNAMEPREFIX}six>0: devel/py-six
Test 1
${PYTHON_PKGNAMEPREFIX}ase>0: science/py-ase
The full lists below include those, and their dependencies in turn.
All build dependencies 11
All run dependencies 163
- archivers/brotli
- archivers/libdeflate
- archivers/liblz4
- archivers/lzo2
- archivers/minizip
- archivers/py-brotli
- archivers/py-zopfli
- archivers/zopfli
- archivers/zstd
- converters/fribidi
- converters/libiconv
- databases/postgresql18-client
- databases/py-sqlite3
- databases/sfcgal
- databases/spatialite
- databases/sqlite3
- devel/binutils
- devel/boost-libs
- devel/gettext-runtime
- devel/glib20
- devel/icu
- devel/json-c
- devel/libdatrie
- devel/libedit
- devel/libffi
- devel/libinotify
- devel/libltdl
- devel/librttopo
- devel/libthai
- devel/libunistring
- devel/npth
- devel/nspr
- devel/pcre2
- devel/pkgconf
- devel/py-cycler
- devel/py-lxml
- devel/py-olefile
- devel/py-packaging
- devel/py-pyparsing
- devel/py-python-dateutil
- devel/py-pytz
- devel/py-pyyaml
- devel/py-six
- devel/py-tzdata
- devel/py-unicodedata2
- devel/readline
- dns/libidn2
- dns/libpsl
- ftp/curl
- graphics/cairo
- graphics/gd
- graphics/gdal
- graphics/gdk-pixbuf2
- graphics/geos
- graphics/giflib
- graphics/graphite2
- graphics/graphviz
- graphics/jbigkit
- graphics/jpeg-turbo
- graphics/lcms2
- graphics/lerc
- graphics/libavif
- graphics/libgeotiff
- graphics/libimagequant
- graphics/libyuv
- graphics/openjpeg
- graphics/png
- graphics/poppler
- graphics/poppler-data
- graphics/proj
- graphics/py-gdal
- graphics/py-pillow
- graphics/py-pydot
- graphics/py-pygraphviz
- graphics/tiff
- graphics/webp
- lang/gcc14
- lang/python312
- lang/python315
- lang/tcl86
- math/gmp
- math/libtommath
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/py-bottleneck
- math/py-contourpy
- math/py-kiwisolver
- math/py-matplotlib
- math/py-networkx
- math/py-numexpr
- math/py-numpy
- math/py-pandas
- math/qhull
- math/suitesparse-amd
- math/suitesparse-btf
- math/suitesparse-camd
- math/suitesparse-ccolamd
- math/suitesparse-cholmod
The first 100 are listed.
No port depends on this one.
Configuration
No options to configure.
- USES
- python shebangfix
- Service scripts
- none
Files
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| geometric-1.1.1.tar.gz | 392235 | c712c4102bb9db4afab4c7a482289a13d04989735cc1430c89ebb73d587d1d8b |
Master sites 1
- PYPI
Commit history 0
No commits in the history this site was built from.