BSD Portsdevel/py-cclib 1.8.1 FreeBSD
Parsers And Algorithms For Computational Chemistry
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
4b8a1777bf- License
- BSD3CLAUSE
- Categories
- devel, python
- Package size
- 511.7 KiB, 3165.4 KiB installed
Description
Py-cclib is a Python library for parsing and interpreting the output of computational chemistry packages. It extracts data such as geometries, energies, molecular orbitals, vibrational frequencies, and basis sets into a common, program-independent data structure.
Supported programs include ADF, DALTON, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molcas, Molpro, MOPAC, NWChem, ORCA, Psi4, Q-Chem, Turbomole, and xtb.
It also implements algorithms that work on the parsed data, including Mulliken, Lowdin, and C-squared population analyses, charge decomposition analysis, Mayer bond orders, and Bader, Hirshfeld, and DDEC6 charges, and can write CJSON, CML, Molden, WFX, and XYZ files.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | devel/py-cclib | 1.8.1 |
| DragonFly | devel/py-cclib | 1.7.1_2 |
Install
Binary package:
pkg install py312-cclibFrom the ports tree:
cd /usr/ports/devel/py-cclib/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= py312-cclib>0:devel/py-cclibPackages
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 | 1.7.1_4 | 1.8.1 | - | 1.7.1_2 | 1.8.1 |
| FreeBSD:14:quarterly | 1.7.1_4 | 1.7.1_4 | n/a | 1.7.1_2 | 1.7.1_4 |
| FreeBSD:15:latest | 1.8.1 | 1.8.1 | n/a | 1.7.1_2 | 1.7.1_2 |
| FreeBSD:15:quarterly | 1.7.1_4 | 1.7.1_4 | n/a | n/a | n/a |
| FreeBSD:16:latest | 1.7.1_4 | 1.8.1 | 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 3
${PYTHON_PKGNAMEPREFIX}setuptools>=61.0: devel/py-setuptools${PYTHON_PKGNAMEPREFIX}versioningit>=2.0: devel/py-versioningit${PYTHON_PKGNAMEPREFIX}wheel>=0: devel/py-wheel
Runtime 4
${PYTHON_PKGNAMEPREFIX}numpy>=1.16,1: math/py-numpy${PYTHON_PKGNAMEPREFIX}packaging>=19.0: devel/py-packaging${PYTHON_PKGNAMEPREFIX}periodictable>=0: science/py-periodictable${PYTHON_PKGNAMEPREFIX}scipy>=1.2.0: science/py-scipy
The full lists below include those, and their dependencies in turn.
Build dependencies 27
- archivers/brotli
- archivers/liblz4
- archivers/zstd
- devel/gettext-runtime
- devel/git
- devel/libffi
- devel/libunistring
- devel/py-build
- devel/py-importlib-metadata
- devel/py-installer
- devel/py-packaging
- devel/py-pyproject-hooks
- devel/py-setuptools
- devel/py-versioningit
- devel/py-wheel
- devel/py-zipp
- devel/readline
- dns/libidn2
- dns/libpsl
- ftp/curl
- lang/python312
- lang/python315
- math/mpdecimal
- print/indexinfo
- security/libssh2
- textproc/expat2
- www/libnghttp2
Run dependencies 22
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/gettext-runtime
- devel/libffi
- devel/py-packaging
- devel/py-pyparsing
- devel/readline
- lang/gcc14
- lang/python312
- lang/python315
- math/gmp
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/py-numpy
- math/qhull
- print/indexinfo
- science/py-periodictable
- science/py-scipy
- textproc/expat2
No port depends on this one.
Configuration
No options to configure.
- USES
- python
- Service scripts
- none
Files
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| cclib-1.8.1.tar.gz | 315050 | d10aa2352479fcdaa86cc32055a8ae7f98ce26523ea928944ab2256f0875d605 |
Master sites 1
- PYPI