Port details on branch 2022Q2 |
- py-qcengine Quantum chemistry program executor and IO standardizer (QCSchema)
- 0.29.0 science =0 0.29.0Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2019-03-31 09:35:14
- Last Update: 2024-01-22 06:54:31
- Commit Hash: 37393e7
- Also Listed In: python
- License: BSD3CLAUSE
- WWW:
- https://github.com/MolSSI/QCEngine
- Description:
- Quantum chemistry program executor and IO standardizer (QCSchema) for quantum
chemistry.
Currently available compute backends for single results are:
* Quantum Chemistry:
* Psi4
* AI Evaluation:
* TorchANI
* Molecular Mechanics:
* RDKit
- ¦ ¦ ¦ ¦
- 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:
-
- ${PYTHON_PKGNAMEPREFIX}qcengine>0:science/py-qcengine@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-qcengine/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-qcengine
- pkg install py39-qcengine
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-qcengine listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py39-qcengine
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1702026573
SHA256 (qcengine-0.29.0.tar.gz) = 7087d7f4ca51317b417cb287293cc22e4bf7d5f048c9a9d340712cf211e4eda4
SIZE (qcengine-0.29.0.tar.gz) = 304849
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-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- Test dependencies:
-
- py39-pytest>0 : devel/py-pytest@py39
- dftd3 : science/dftd3
- dftd4 : science/dftd4
- mctc-gcp : science/gcp
- mopac : science/mopac
- mp2d : science/mp2d
- mrchem : science/py-mrchem@py39
- nwchem : science/nwchem
- psi4 : science/psi4
- rdkit>0 : science/rdkit
- s-dftd3 : science/simple-dftd3
- xtb : science/xtb
- py39-dftd4>0 : science/py-dftd4@py39
- py39-msgpack>0 : devel/py-msgpack@py39
- py39-pyberny>0 : science/py-pyberny@py39
- py39-geometric>0 : science/py-geometric@py39
- py39-pytest>=7,1 : devel/py-pytest@py39
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-py-cpuinfo>0 : sysutils/py-py-cpuinfo@py39
- py39-psutil>0 : sysutils/py-psutil@py39
- py39-pydantic2>=1.8.2 : devel/py-pydantic2@py39
- py39-qcelemental>=0.24.0 : science/py-qcelemental@py39
- py39-yaml>0 : devel/py-yaml@py39
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- This port is required by:
- for Build
-
- science/psi4
- for Run
-
- science/psi4
- science/py-optking
Configuration Options:
- No options to configure
- Options name:
- science_py-qcengine
- USES:
- python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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