| Port details on branch 2022Q2 |
- py-qcelemental Essentials for quantum chemistry
- 0.27.1 science
 =0      0.27.1Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2019-03-31 10:59:37
- Last Update: 2024-01-02 06:11:34
- Commit Hash: 6bf426b
- Also Listed In: python
- License: BSD3CLAUSE
- WWW:
- https://github.com/MolSSI/QCElemental
- Description:
- QCElemental is a resource module for quantum chemistry containing physical
constants and periodic table data from NIST and molecule handlers.
Periodic Table and Physical Constants data are pulled from NIST srd144 and
srd121, respectively (details) in a renewable manner (class around
NIST-published JSON file).
This project also contains a generator, validator, and translator for Molecule
QCSchema.
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- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - There is no configure plist information for this port.
- Dependency lines:
-
- ${PYTHON_PKGNAMEPREFIX}qcelemental>0:science/py-qcelemental@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-qcelemental/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-qcelemental
- pkg install py39-qcelemental
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
NOTE: This is a Python port. Instead of py39-qcelemental listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py39-qcelemental
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1704174913
SHA256 (qcelemental-0.27.1.tar.gz) = 76571f21428083ac9ce12dd15d5275b0a336f44d59bc763cda48f1d4233cff4f
SIZE (qcelemental-0.27.1.tar.gz) = 301186
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- py39-poetry-core>0 : devel/py-poetry-core@py39
- python3.9 : lang/python39
- py39-build>=0 : devel/py-build@py39
- py39-installer>=0 : devel/py-installer@py39
- Test dependencies:
-
- py39-pytest>=4.0.0 : devel/py-pytest@py39
- py39-pytest-cov>0 : devel/py-pytest-cov@py39
- py39-py3Dmol>0 : science/py-py3Dmol@py39
- py39-msgpack>0 : devel/py-msgpack@py39
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
- py39-pint>=0.10.0 : devel/py-pint@py39
- py39-pydantic2>=1.8.2 : devel/py-pydantic2@py39
- py39-ipykernel>0 : devel/py-ipykernel@py39
- py39-networkx>0 : math/py-networkx@py39
- py39-nglview>=3.0.3 : science/py-nglview@py39
- py39-scipy>=1.9.0 : science/py-scipy@py39
- python3.9 : lang/python39
- This port is required by:
- for Build
-
- science/psi4
- for Run
-
- science/psi4
- science/py-optking
- science/py-qcengine
Configuration Options:- No options to configure
- Options name:
- science_py-qcelemental
- USES:
- python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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