Current status

qmcpack Many-body ab initio Quantum Monte Carlo code for quantum chemistry

3.10.0 science =0 3.10.0Version of this port present on the latest quarterly branch.

Maintainer: yuri@FreeBSD.org

Port Added: 2018-08-20 07:45:08

Last Update: 2021-03-22 10:17:44

SVN Revision: 568947

License: BSD3CLAUSE

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/

SVNWeb : Homepage

pkg-plist: as obtained via: make generate-plist

Expand this list (8 items)

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1. bin/convert4qmc
2. bin/qmc-check-affinity
3. bin/qmc-extract-eshdf-kvectors
4. bin/qmc-get-supercell
5. bin/qmcpack
6. /usr/local/share/licenses/qmcpack-3.10.0/catalog.mk
7. /usr/local/share/licenses/qmcpack-3.10.0/LICENSE
8. /usr/local/share/licenses/qmcpack-3.10.0/BSD3CLAUSE

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Dependency lines:

• qmcpack>0:science/qmcpack

To install the port: cd /usr/ports/science/qmcpack/ && make install clean

To add the package: pkg install qmcpack

PKGNAME: qmcpack

Flavors: there is no flavor information for this port.

distinfo:

TIMESTAMP = 1605230981 SHA256 (QMCPACK-qmcpack-v3.10.0_GH0.tar.gz) = c63dd45208ae4480804739f917506de1a0492563c0e00bc0cc27bdd52b9e6625 SIZE (QMCPACK-qmcpack-v3.10.0_GH0.tar.gz) = 106050024

Packages: (move your mouse over the cells for more information)

qmcpack

ABI	latest	quarterly
FreeBSD:11:aarch64	-	-
FreeBSD:11:amd64	3.10.0	3.10.0
FreeBSD:11:armv6	-	-
FreeBSD:11:i386	-	-
FreeBSD:11:mips	-	-
FreeBSD:11:mips64	-	-
FreeBSD:12:aarch64	-	3.10.0
FreeBSD:12:amd64	3.10.0	3.10.0
FreeBSD:12:armv6	-	-
FreeBSD:12:armv7	-	-
FreeBSD:12:i386	-	-
FreeBSD:12:mips	-	-
FreeBSD:12:mips64	-	-
FreeBSD:12:powerpc64	-	3.10.0
FreeBSD:13:aarch64	3.10.0	3.10.0
FreeBSD:13:amd64	3.10.0	3.10.0
FreeBSD:13:armv6	-	-
FreeBSD:13:armv7	-	-
FreeBSD:13:i386	-	-
FreeBSD:13:mips	-	-
FreeBSD:13:mips64	-	-
FreeBSD:13:powerpc64	-	3.10.0
FreeBSD:14:aarch64	3.10.0	-
FreeBSD:14:amd64	3.10.0	-
FreeBSD:14:armv6	-	-
FreeBSD:14:armv7	-	-
FreeBSD:14:i386	-	-
FreeBSD:14:mips	-	-
FreeBSD:14:mips64	-	-
FreeBSD:14:powerpc64	3.10.0	-

 

Dependencies

NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Build dependencies:

1. catch>0 : devel/catch
2. cmake : devel/cmake
3. gfortran10 : lang/gcc10
4. pkgconf>=1.3.0_1 : devel/pkgconf
5. python3.7 : lang/python37
6. as : devel/binutils

Runtime dependencies:

1. gfortran10 : lang/gcc10

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

No options to configure

USES:

cmake compiler:c++11-lang fortran gnome localbase:ldflags pkgconfig python:build

Master Sites:

Expand this list (1 items)

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1. https://codeload.github.com/QMCPACK/qmcpack/tar.gz/v3.10.0?dummy=/

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Fix spelling mistakes, typos, poor wording, hyphenation, jargonisms,
contractions, "<portname> is ..." cases, missing Oxford commas, and
other miscellaneous style bugs in the COMMENT line.

science/qmcpack: Update 3.9.2 -> 3.10.0

Reported by:	portscout

Bump 46 ports depending on math/openblas because the after the recent
math/openblas update the library name changed in openblas.

science/qmcpack: Update 3.8.0 -> 3.9.2

Reported by:	portscout

Drop dependency on devel/openmp

- Drop if devel/llvm* was used as a substitute

Approved by:	yuri, rene (earlier version)
Differential Revision:	https://reviews.freebsd.org/D23020

Fix math/openblas and bump dependent ports

* Fix build on i386 [1]
* Fix science/code_saturne build with new openblas [2]
* Avoid installing private headers [3]
* Prevent build from optimizing for host by correcting build confg [4]
* Bump portrevision of dependent ports [5]

This is correcting issues from r523749 [1][2][4] and r515970 [3]

PR:		231371
Reported by:	build cluster [1]
Reported by:	Dima Pasechnik <dimpase+freebsd@gmail.com> [2]
Reported by:	many [5]
Reviewed by:	mat, bapt
Approved by:	implicit, since this is a build fix

devel/boost-*: update to 1.72.0

Changes:	http://www.boost.org/users/history/version_1_72_0.html
PR:		241449
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D22136

devel/openmp: update to 9.0.0

- Connect tests to the framework to help QA remaining patches
- Force rebuild all consumers after https://reviews.llvm.org/D59783

Changes:	http://llvm.org/viewvc/llvm-project/openmp/tags/RELEASE_900/final/?view=log
ABI:		https://abi-laboratory.pro/tracker/timeline/llvm_openmp/

devel/boost-*: update to 1.71.0

Changes:	http://www.boost.org/users/history/version_1_71_0.html
PR:		238827
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D20774

science/qmcpack: Update 3.7.0 -> 3.8.0

Reported by:	portscout

Bump PORTREVISION for ports depending on the canonical version of GCC
as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3
to GCC 9.1 under most circumstances now after revision 507371.

This includes ports
 - with USE_GCC=yes or USE_GCC=any,
 - with USES=fortran,
 - using Mk/bsd.octave.mk which in turn features USES=fortran, and
 - with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
   c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, everything INDEX-11 shows with a dependency on lang/gcc9 now.

PR:		238330

devel/openmp: phase out

- Expire after the last version without /usr/lib/libomp.so
- Drop SOVERSION for seamless transition (i.e., avoid conditionals)

PR:		236907
Approved by:	bapt (maintainer)
Differential Revision:	https://reviews.freebsd.org/D19767

Related to revision 499061 bump ports with USES=fortran to have them
benefit from the improved situation where libgcc_s is only used when
absolutely necessary.

Suggested by:	tijl

devel/boost-*: update to 1.70.0

Changes:	http://www.boost.org/users/history/version_1_70_0.html
PR:		235956
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D19303

science/qmcpack: Update 3.6.0 -> 3.7.0

Reported by:	portscout

Update science/hdf5 to 1.10.4

- Bump PORTREVISION of dependent ports for shlib change

Changes:	https://portal.hdfgroup.org/display/support/HDF5%201.10.4#releasenotes
PR:		233070
Submitted by:	wen

Change cmake default behaviour to outsource.

Ports that build out of source now simply can use "USES=cmake"
instead of "USES=cmake:outsource". Ports that fail to build
out of source now need to specify "USES=cmake:insource".

I tried to only set insource where explictely needed.

PR:		232038
Exp-run by:	antoine

science/qmcpack: Update 3.5.0 -> 3.6.0

Reported by:	portscout

Bump PORTREVISION for ports depending on the canonical version of GCC
defined via Mk/bsd.default-versions.mk which has moved from GCC 7.4 t
GCC 8.2 under most circumstances.

This includes ports
 - with USE_GCC=yes or USE_GCC=any,
 - with USES=fortran,
 - using Mk/bsd.octave.mk which in turn features USES=fortran, and
 - with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
   c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, as a double check, everything INDEX-11 showed depending on lang/gcc7.

PR:		231590

devel/boost-*: update to 1.69.0

Changes:	http://www.boost.org/users/history/version_1_69_0.html
PR:		232525
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D17645

Remove compatibility code for FreeBSD < 11.2 from all ports.

Simplify some ports where DragonFlyBSD no longer needs to be special-cased.
Submitted by:	rene
Reviewed by:	bapt, jbeich
Differential Revision:	https://reviews.freebsd.org/D17724

Change 20 ports from net/mpich2 to net/mpich

mpich2 is the obsolete version 2.x, mpich is at the current version 3.x

Ports:
math/scalapack science/nwchem science/quantum-espresso science/qmcpack
science/madness
science/qbox science/openmx science/jdftx science/fleur science/libgridxc
science/mdynamix science/lm science/dftbplus science/py-gpaw devel/ga
math/elpa net/charm science/gromacs math/pari math/arpack-ng-mpich

Update science/hdf5 to 1.10.2

- Bump PORTREVISION of dependent ports for shlib change

Changes:	https://portal.hdfgroup.org/display/support/HDF5%201.10.2#releasenotes
		https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.2/src/hdf5-1.10.2-RELEASE.txt
PR:		231009
Exp-run by:	antoine

science/qmcpack: BROKEN on i386

science/qmcpack: Broken on 10

New port: science/qmcpack: Many-body ab initio Quantum Monte Carlo code for
quantum chemstry

12 vulnerabilities affecting 72 ports have been reported in the past 14 days

^* - modified, not new

All vulnerabilities

Last updated:
2021-03-28 22:40:29