Port details on branch 2022Q2 |
- psi4 Open-source suite of ab initio quantum chemistry programs
- 1.9.1 science =0 1.9_1Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2022-11-26 11:18:14
- Last Update: 2024-04-04 08:05:04
- Commit Hash: 80504ee
- License: LGPL3
- WWW:
- https://psicode.org/
- Description:
- Psi4 is an open-source suite of ab initio quantum chemistry programs designed
for efficient, high-accuracy simulations of a variety of molecular properties.
We can routinely perform computations with more than 2500 basis functions
running serially or on multi-core machines.
With computationally demanding portions written in C++, Pybind11 exports many
of the C++ classes into Python, and a flexible Python driver, Psi4 strives to
be friendly to both users and developers.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/psi4/ && make install clean
- To add the package, run one of these commands:
- pkg install science/psi4
- pkg install psi4
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: psi4
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1712195169
SHA256 (psi4-psi4-v1.9.1_GH0.tar.gz) = ccd69bdc1d8319470513b4d3c1e0d737fc7788a50d7e48f8db762a0fcf795dad
SIZE (psi4-psi4-v1.9.1_GH0.tar.gz) = 45817931
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:
-
- boost-libs>0 : devel/boost-libs
- pybind11.h : devel/pybind11
- py39-gau2grid>0 : math/py-gau2grid@py39
- py39-optking>0 : science/py-optking@py39
- py39-qcelemental>0 : science/py-qcelemental@py39
- py39-qcengine>0 : science/py-qcengine@py39
- libint2-psi4>0 : science/libint2-psi4
- cmake : devel/cmake-core
- eigen3.pc : math/eigen3
- gfortran13 : lang/gcc13
- python3.9 : lang/python39
- as : devel/binutils
- Test dependencies:
-
- py39-pytest>0 : devel/py-pytest@py39
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-gau2grid>0 : math/py-gau2grid@py39
- py39-optking>0 : science/py-optking@py39
- py39-qcelemental>0 : science/py-qcelemental@py39
- py39-qcengine>0 : science/py-qcengine@py39
- libint2-psi4>0 : science/libint2-psi4
- gfortran13 : lang/gcc13
- python3.9 : lang/python39
- Library dependencies:
-
- libgg.so : math/gau2grid
- libxc.so : science/libxc
- libopenblas.so : math/openblas
- There are no ports dependent upon this port
Configuration Options:
- ===> The following configuration options are available for psi4-1.9.1:
NATIVE=off: Use native optimization (-march=native)
===> Use 'make config' to modify these settings
- Options name:
- science_psi4
- USES:
- blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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