BSD Portsscience/psi4 1.11 FreeBSD
Open-source suite of ab initio quantum chemistry programs
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
b7972779e5- License
- LGPL3
- Categories
- science
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.
Install
Binary package:
pkg install psi4From the ports tree:
cd /usr/ports/science/psi4/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= psi4>0:science/psi4Packages
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 | - | 1.11 | - | - | - |
| FreeBSD:14:quarterly | - | 1.11 | n/a | - | - |
| FreeBSD:15:latest | - | 1.11 | n/a | - | - |
| FreeBSD:15:quarterly | - | 1.11 | n/a | n/a | n/a |
| FreeBSD:16:latest | - | 1.11 | 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 8
boost-libs>0: devel/boost-libs${LOCALBASE}/include/pybind11/pybind11.h: devel/pybind11${PYTHON_PKGNAMEPREFIX}gau2grid>0: math/py-gau2grid${PYTHON_PKGNAMEPREFIX}optking>=0.4.2: science/py-optking${PYTHON_PKGNAMEPREFIX}qcelemental>0: science/py-qcelemental${PYTHON_PKGNAMEPREFIX}qcengine>0: science/py-qcengine${PYTHON_PKGNAMEPREFIX}qcmanybody>=0.5.1: science/py-qcmanybodylibint2-psi4>0: science/libint2-psi4
Library 2
libgg.so: math/gau2gridlibxc.so: science/libxc
Runtime 6
${PYTHON_PKGNAMEPREFIX}gau2grid>0: math/py-gau2grid${PYTHON_PKGNAMEPREFIX}optking>=0.4.2: science/py-optking${PYTHON_PKGNAMEPREFIX}qcelemental>0: science/py-qcelemental${PYTHON_PKGNAMEPREFIX}qcengine>0: science/py-qcengine${PYTHON_PKGNAMEPREFIX}qcmanybody>=0.5.1: science/py-qcmanybodylibint2-psi4>0: science/libint2-psi4
Test 1
${PYTHON_PKGNAMEPREFIX}pytest>0: devel/py-pytest
The full lists below include those, and their dependencies in turn.
Build dependencies 322
- archivers/brotli
- archivers/libdeflate
- archivers/liblz4
- archivers/lzo2
- archivers/minizip
- archivers/py-brotli
- archivers/py-zopfli
- archivers/zopfli
- archivers/zstd
- comms/py-pyserial
- converters/fribidi
- converters/libiconv
- converters/py-webencodings
- databases/postgresql18-client
- databases/py-sqlite3
- databases/sfcgal
- databases/spatialite
- databases/sqlite3
- deskutils/py-send2trash
- devel/binutils
- devel/boost-libs
- devel/cmake-core
- devel/desktop-file-utils
- devel/gettext-runtime
- devel/glib20
- devel/icu
- devel/ipython
- devel/json-c
- devel/jsoncpp
- devel/libdatrie
- devel/libedit
- devel/libffi
- devel/libinotify
- devel/libltdl
- devel/librttopo
- devel/libthai
- devel/libunistring
- devel/libuv
- devel/npth
- devel/nspr
- devel/pcre2
- devel/pkgconf
- devel/py-Automat
- devel/py-Jinja2
- devel/py-annotated-types
- devel/py-anyio
- devel/py-appdirs
- devel/py-arrow
- devel/py-asttokens
- devel/py-async-lru
- devel/py-async_generator
- devel/py-async_timeout
- devel/py-attrs
- devel/py-babel
- devel/py-cffi
- devel/py-click
- devel/py-comm
- devel/py-constantly
- devel/py-curio
- devel/py-cycler
- devel/py-debugpy
- devel/py-defusedxml
- devel/py-executing
- devel/py-fastjsonschema
- devel/py-flexcache
- devel/py-flexparser
- devel/py-incremental
- devel/py-ipykernel
- devel/py-ipython-pygments-lexers
- devel/py-ipython_genutils
- devel/py-ipywidgets
- devel/py-isoduration
- devel/py-jedi
- devel/py-json5
- devel/py-jsonpointer
- devel/py-jsonschema
- devel/py-jsonschema-specifications
- devel/py-jupyter-builder
- devel/py-jupyter-client
- devel/py-jupyter-core
- devel/py-jupyter-events
- devel/py-jupyter-lsp
- devel/py-jupyter-server
- devel/py-jupyter-server-terminals
- devel/py-jupyterlab
- devel/py-jupyterlab-server
- devel/py-jupyterlab-widgets
- devel/py-lark
- devel/py-lxml
- devel/py-msgpack
- devel/py-nbclient
- devel/py-nbconvert
- devel/py-nbformat
- devel/py-nest-asyncio2
- devel/py-notebook-shim
- devel/py-olefile
- devel/py-outcome
- devel/py-packaging
- devel/py-pint
- devel/py-platformdirs
The first 100 are listed.
Run dependencies 312
- archivers/brotli
- archivers/libdeflate
- archivers/liblz4
- archivers/lzo2
- archivers/minizip
- archivers/py-brotli
- archivers/py-zopfli
- archivers/zopfli
- archivers/zstd
- comms/py-pyserial
- converters/fribidi
- converters/libiconv
- converters/py-webencodings
- databases/postgresql18-client
- databases/py-sqlite3
- databases/sfcgal
- databases/spatialite
- databases/sqlite3
- deskutils/py-send2trash
- devel/binutils
- devel/boost-libs
- devel/desktop-file-utils
- devel/gettext-runtime
- devel/glib20
- devel/icu
- devel/ipython
- 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-Automat
- devel/py-Jinja2
- devel/py-annotated-types
- devel/py-anyio
- devel/py-appdirs
- devel/py-arrow
- devel/py-asttokens
- devel/py-async-lru
- devel/py-async_generator
- devel/py-async_timeout
- devel/py-attrs
- devel/py-babel
- devel/py-cffi
- devel/py-click
- devel/py-comm
- devel/py-constantly
- devel/py-curio
- devel/py-cycler
- devel/py-debugpy
- devel/py-defusedxml
- devel/py-executing
- devel/py-fastjsonschema
- devel/py-flexcache
- devel/py-flexparser
- devel/py-incremental
- devel/py-ipykernel
- devel/py-ipython-pygments-lexers
- devel/py-ipython_genutils
- devel/py-ipywidgets
- devel/py-isoduration
- devel/py-jedi
- devel/py-json5
- devel/py-jsonpointer
- devel/py-jsonschema
- devel/py-jsonschema-specifications
- devel/py-jupyter-builder
- devel/py-jupyter-client
- devel/py-jupyter-core
- devel/py-jupyter-events
- devel/py-jupyter-lsp
- devel/py-jupyter-server
- devel/py-jupyter-server-terminals
- devel/py-jupyterlab
- devel/py-jupyterlab-server
- devel/py-jupyterlab-widgets
- devel/py-lark
- devel/py-lxml
- devel/py-msgpack
- devel/py-nbclient
- devel/py-nbconvert
- devel/py-nbformat
- devel/py-nest-asyncio2
- devel/py-notebook-shim
- devel/py-olefile
- devel/py-outcome
- devel/py-packaging
- devel/py-pint
- devel/py-platformdirs
- devel/py-prompt-toolkit
- devel/py-pure-eval
- devel/py-pycparser
The first 100 are listed.
No port depends on this one.
Configuration
Options name: science_psi4
| Option | Default | Description |
|---|---|---|
| NATIVE | off | Use native optimization (-march=native) |
- USES
- blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags python
- Service scripts
- none
Files
pkg-plist 6142
- bin/psi4
- include/psi4/lib3index/3index.h
- include/psi4/lib3index/cholesky.h
- include/psi4/lib3index/denominator.h
- include/psi4/lib3index/dfhelper.h
- include/psi4/lib3index/dftensor.h
- include/psi4/libciomr/libciomr.h
- include/psi4/libcubeprop/csg.h
- include/psi4/libcubeprop/cubeprop.h
- include/psi4/libdiis/diismanager.h
- include/psi4/libdisp/dispersion.h
- include/psi4/libdisp/dispersion_defines.h
- include/psi4/libdpd/dpd.h
- include/psi4/libdpd/dpdmospace.h
- include/psi4/libfilesystem/path.h
- include/psi4/libfock/PK_workers.h
- include/psi4/libfock/PKmanagers.h
- include/psi4/libfock/SplitJK.h
- include/psi4/libfock/apps.h
- include/psi4/libfock/cubature.h
- include/psi4/libfock/dft_integrators.h
- include/psi4/libfock/gridblocker.h
- include/psi4/libfock/hamiltonian.h
- include/psi4/libfock/jk.h
- include/psi4/libfock/points.h
- include/psi4/libfock/sap.h
- include/psi4/libfock/solver.h
- include/psi4/libfock/soscf.h
- include/psi4/libfock/v.h
- include/psi4/libfunctional/LibXCfunctional.h
- include/psi4/libfunctional/functional.h
- include/psi4/libfunctional/superfunctional.h
- include/psi4/libiwl/config.h
- include/psi4/libiwl/iwl.h
- include/psi4/libiwl/iwl.hpp
- include/psi4/libmints/3coverlap.h
- include/psi4/libmints/angularmomentum.h
- include/psi4/libmints/basisset.h
- include/psi4/libmints/benchmark.h
- include/psi4/libmints/cartesianiter.h
- include/psi4/libmints/cdsalclist.h
- include/psi4/libmints/coordentry.h
- include/psi4/libmints/corrtab.h
- include/psi4/libmints/dcd.h
- include/psi4/libmints/deriv.h
- include/psi4/libmints/dimension.h
- include/psi4/libmints/dipole.h
- include/psi4/libmints/ecpint.h
- include/psi4/libmints/electricfield.h
- include/psi4/libmints/electrostatic.h
- include/psi4/libmints/element_to_Z.h
- include/psi4/libmints/eri.h
- include/psi4/libmints/extern.h
- include/psi4/libmints/factory.h
- include/psi4/libmints/fjt.h
- include/psi4/libmints/gridblock.h
- include/psi4/libmints/gshell.h
- include/psi4/libmints/integral.h
- include/psi4/libmints/integralparameters.h
- include/psi4/libmints/kinetic.h
- include/psi4/libmints/local.h
- include/psi4/libmints/matrix.h
- include/psi4/libmints/mcmurchiedavidson.h
- include/psi4/libmints/mintshelper.h
- include/psi4/libmints/molecule.h
- include/psi4/libmints/multipolepotential.h
- include/psi4/libmints/multipoles.h
- include/psi4/libmints/multipolesymmetry.h
- include/psi4/libmints/nabla.h
- include/psi4/libmints/numinthelper.h
- include/psi4/libmints/oeprop.h
- include/psi4/libmints/onebody.h
- include/psi4/libmints/orbitalspace.h
- include/psi4/libmints/orthog.h
- include/psi4/libmints/overlap.h
- include/psi4/libmints/petitelist.h
- include/psi4/libmints/pointgrp.h
- include/psi4/libmints/potential.h
- include/psi4/libmints/potential_erf.h
- include/psi4/libmints/potentialint.h
- include/psi4/libmints/psimath.h
- include/psi4/libmints/quadrupole.h
- include/psi4/libmints/rel_potential.h
- include/psi4/libmints/shellpair.h
- include/psi4/libmints/shellrotation.h
- include/psi4/libmints/siminteri.h
- include/psi4/libmints/sobasis.h
- include/psi4/libmints/sointegral_onebody.h
- include/psi4/libmints/sointegral_twobody.h
- include/psi4/libmints/thc_eri.h
- include/psi4/libmints/tracelessquadrupole.h
- include/psi4/libmints/twobody.h
- include/psi4/libmints/typedefs.h
- include/psi4/libmints/vector.h
- include/psi4/libmints/vector3.h
- include/psi4/libmints/vector3.i
- include/psi4/libmints/wavefunction.h
- include/psi4/libmints/writer.h
- include/psi4/libmints/writer_file_prefix.h
- include/psi4/libmints/x2cint.h
The first 100 are listed.
distinfo 2
| File | Size | SHA256 |
|---|---|---|
| psi4-psi4-v1.11_GH0.tar.gz | 5.1783778e+07 | b6b5a4d397ba551d7f3516e5dc0da64bcc5778e3dca7898504293792d1b02bac |
| 1ddd0b3a85d949347bfc6fb9c40571aecffacc9e.patch | 3229 | 9c5752dfd43e4fb860ec1497d1d715a3b231661131e7dbee0fb8925a8a00ba84 |