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Port details on branch 2022Q2
qmcpack Many-body ab initio Quantum Monte Carlo code for quantum chemistry
3.13.0_3 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 3.13.0_3Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
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/
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb - no subversion history for this port

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (21 items)
Collapse this list.
  1. bin/convert4qmc
  2. bin/convertpw4qmc
  3. bin/gpaw4qmcpack.py
  4. bin/ppconvert
  5. bin/qmc-check-affinity
  6. bin/qmc-extract-eshdf-kvectors
  7. bin/qmc-get-supercell
  8. bin/qmcfinitesize
  9. bin/qmcpack
  10. bin/qmcpack.settings
  11. bin/eshdf
  12. bin/nxs-redo
  13. bin/nxs-sim
  14. bin/nxs-test
  15. bin/qdens
  16. bin/qdens-radial
  17. bin/qmc-fit
  18. bin/qmca
  19. /usr/local/share/licenses/qmcpack-3.13.0_3/catalog.mk
  20. /usr/local/share/licenses/qmcpack-3.13.0_3/LICENSE
  21. /usr/local/share/licenses/qmcpack-3.13.0_3/BSD3CLAUSE
Collapse this list.
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

No package information for this port in our database
Sometimes this happens. Not all ports have packages.
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. py38-numpy>=1.16,1<1.21,1 : math/py-numpy@py38
  2. py38-h5py>0 : science/py-h5py@py38
  3. py38-pandas>0 : math/py-pandas@py38
  4. py38-pyscf>0 : science/py-pyscf@py38
  5. cmake : devel/cmake
  6. gfortran10 : lang/gcc10
  7. pkgconf>=1.3.0_1 : devel/pkgconf
  8. python3.8 : lang/python38
  9. as : devel/binutils
Runtime dependencies:
  1. py38-numpy>=1.16,1<1.21,1 : math/py-numpy@py38
  2. py38-h5py>0 : science/py-h5py@py38
  3. py38-pandas>0 : math/py-pandas@py38
  4. py38-pyscf>0 : science/py-pyscf@py38
  5. gfortran10 : lang/gcc10
  6. python3.8 : lang/python38
Library dependencies:
  1. libboost_system.so : devel/boost-libs
  2. libfftw3.so : math/fftw3
  3. libhdf5.so : science/hdf5
  4. libmpich.so : net/mpich
  5. libopenblas.so : math/openblas
  6. libsz.so : science/szip
  7. 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:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/QMCPACK/qmcpack/tar.gz/v3.13.0?dummy=/
Collapse this list.

Number of commits found: 1

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
3.13.0_3
10 Apr 2022 19:47:23
commit hash: 035e778ee53345464c2d7466a3895e17073ad1f6commit hash: 035e778ee53345464c2d7466a3895e17073ad1f6commit hash: 035e778ee53345464c2d7466a3895e17073ad1f6commit hash: 035e778ee53345464c2d7466a3895e17073ad1f6 files touched by this commit
Charlie Li (vishwin) search for other commits by this committer
textproc/libxml2: bump all LIB_DEPENDS consumers

This is a separate and direct commit to quarterly as PORTREVISIONs
may not match from main.

PR: 262853, 262940, 262877
Approved by: fluffy (mentor)

Number of commits found: 1