| Port details on branch 2022Q2 |
- qmcpack Many-body ab initio Quantum Monte Carlo code for quantum chemistry
- 3.13.0_3 science
 =0      3.13.0_3Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2022-04-24 04:16:20
- Last Update: 2022-04-10 19:47:23
- Commit Hash: 035e778
- License: BSD3CLAUSE
- WWW:
- https://www.qmcpack.org/
- Description:
- QMCPACK is an open-source, high-performance electronic structure code that
implements numerous Quantum Monte Carlo algorithms. Its main applications are
electronic structure calculations of molecular, periodic 2D and periodic 3D
solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC)
and a number of other advanced QMC algorithms are implemented.
By directly solving the Schrodinger equation, QMC methods offer greater accuracy
than methods such as density functional theory, but at a trade-off of much
greater computational expense. Distinct from many other correlated many-body
methods, QMC methods are readily applicable to both bulk (periodic) and isolated
molecular systems.
WWW: https://www.qmcpack.org/
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- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- qmcpack>0:science/qmcpack
- To install the port:
- cd /usr/ports/science/qmcpack/ && make install clean
- To add the package, run one of these commands:
- pkg install science/qmcpack
- pkg install qmcpack
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: qmcpack
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1645984030
SHA256 (QMCPACK-qmcpack-v3.13.0_GH0.tar.gz) = 512a16a946a7759399b31d85994cb51f3f24e80770cb08c0b9f6163be0e9ef65
SIZE (QMCPACK-qmcpack-v3.13.0_GH0.tar.gz) = 116013915
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:
-
- py38-numpy>=1.16,1<1.21,1 : math/py-numpy@py38
- py38-h5py>0 : science/py-h5py@py38
- py38-pandas>0 : math/py-pandas@py38
- py38-pyscf>0 : science/py-pyscf@py38
- cmake : devel/cmake
- gfortran10 : lang/gcc10
- pkgconf>=1.3.0_1 : devel/pkgconf
- python3.8 : lang/python38
- as : devel/binutils
- Runtime dependencies:
-
- py38-numpy>=1.16,1<1.21,1 : math/py-numpy@py38
- py38-h5py>0 : science/py-h5py@py38
- py38-pandas>0 : math/py-pandas@py38
- py38-pyscf>0 : science/py-pyscf@py38
- gfortran10 : lang/gcc10
- python3.8 : lang/python38
- Library dependencies:
-
- libboost_system.so : devel/boost-libs
- libfftw3.so : math/fftw3
- libhdf5.so : science/hdf5
- libmpich.so : net/mpich
- libopenblas.so : math/openblas
- libsz.so : science/szip
- libxml2.so : textproc/libxml2
- There are no ports dependent upon this port
Configuration Options:- ===> The following configuration options are available for qmcpack-3.13.0_3:
NEXUS=on: Install Nexus (workflow utility) alongside QMCPACK
===> Use 'make config' to modify these settings
- Options name:
- science_qmcpack
- USES:
- cmake:testing compiler:c++17-lang fortran gnome localbase:ldflags pkgconfig python shebangfix
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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