| Port details |
- qmcpack Many-body ab initio Quantum Monte Carlo code for quantum chemistry
- 3.15.0_5 science
 =2      3.15.0_4Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2018-08-20 07:45:08
- Last Update: 2024-10-03 10:25:14
- Commit Hash: 55cfbcf
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- 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.
  ¦  ¦  ¦  ¦ 
- 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 = 1665201281
SHA256 (QMCPACK-qmcpack-v3.15.0_GH0.tar.gz) = cab0b78a481bac9f74d44d2ab5314443d5fb5891c5fbda4b9a46920c2aea6839
SIZE (QMCPACK-qmcpack-v3.15.0_GH0.tar.gz) = 120993890
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:
-
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-h5py>0 : science/py-h5py@py311
- py311-pandas>0 : math/py-pandas@py311
- py311-pyscf>0 : science/py-pyscf@py311
- cmake : devel/cmake-core
- gfortran13 : lang/gcc13
- pkgconf>=1.3.0_1 : devel/pkgconf
- python3.11 : lang/python311
- as : devel/binutils
- Test dependencies:
-
- bash : shells/bash
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-h5py>0 : science/py-h5py@py311
- py311-pandas>0 : math/py-pandas@py311
- py311-pyscf>0 : science/py-pyscf@py311
- gfortran13 : lang/gcc13
- python3.11 : lang/python311
- 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/libaec
- libxml2.so : textproc/libxml2
- There are no ports dependent upon this port
Configuration Options:- ===> The following configuration options are available for qmcpack-3.15.0_5:
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:
|
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
3.15.0_5
03 Oct 2024 10:25:14
 |
Dima Panov (fluffy) |
*/*: bump consumers after devel/boost* update
With hat: office
Sponsored by: Future Crew, LLC |
3.15.0_4
21 Jun 2024 17:49:24
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade to OpenBLAS |
3.15.0_3
12 Dec 2023 19:03:50
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of OpenBLAS
PR: 273219 |
3.15.0_2
10 Dec 2023 10:23:11
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of MPICH to 4.1.2 |
3.15.0_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
3.15.0
09 Oct 2022 17:40:41
|
Yuri Victorovich (yuri) |
science/qmcpack: Update 3.14.0 -> 3.15.0 |
07 Sep 2022 21:58:51
|
Stefan Eßer (se) |
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner) |
3.14.0_5
07 Sep 2022 21:10:59
|
Stefan Eßer (se) |
Add WWW entries to port Makefiles
It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.
Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.
There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above  ) |
3.14.0_5
12 Aug 2022 14:46:53
|
Dima Panov (fluffy) |
*/*: bump all consumers after recent boost upgrade |
3.14.0_4
20 Jul 2022 14:35:24
|
Tobias C. Berner (tcberner) |
science/hdf5: bump PORTREVISION of consumers
The SO-version increased in the update to 1.12.2 in
a43418b81530f7e897abfbe18dd59f44265a1a0f .
Reported by: VVD <vvd@unislabs.com> |
3.14.0_3
16 Jun 2022 15:13:01
|
Po-Chuan Hsieh (sunpoet) |
*/*: Replace science/szip with science/libaec
- Bump PORTREVISION of dependent ports for dependency change
szip does not allow redistribution in binary form without proper commercial
license. Its LICENSE_PERMS should be set to no-auto-accept which blocks building
this port, therefore building dependent ports are also blocked. Switch all
dependent ports to science/libaec to avoid conflicts and license issue.
PR: 228743, 246097, 250165 |
3.14.0_2
22 May 2022 20:17:16
|
Dima Panov (fluffy) |
devel/boost-all: bump all library consumers after boost upgrade
PR: 246106 |
3.14.0_1
10 Apr 2022 19:11:41
|
Charlie Li (vishwin) |
textproc/libxml2: bump all LIB_DEPENDS consumers
This is a separate commit to facilitate easier cherry-picking for
quarterly.
PR: 262853, 262940, 262877, 263126
Approved by: fluffy (mentor) |
3.14.0
07 Apr 2022 20:19:04
|
Yuri Victorovich (yuri) |
science/qmcpack: Update 3.13.0 -> 3.14.0
Reported by: portscout |
3.13.0_2
26 Mar 2022 08:27:27
|
Matthias Fechner (mfechner) |
textproc/libxml2: bump all dependencies
This should make sure that all dependent ports will pick
up the new version commited with a13ec21cd733f67a9fc0dc00ab45268bdc236246 |
3.13.0_1
27 Feb 2022 23:09:21
|
Yuri Victorovich (yuri) |
science/qmcpack: Correct python dependency; Fix tests. |
3.13.0
27 Feb 2022 18:35:42
|
Yuri Victorovich (yuri) |
science/qmcpack: Update 3.12.0-244 -> 3.13.0
Reported by: portscout |
3.12.0.244
17 Jan 2022 13:20:25
|
Tobias Kortkamp (tobik) |
*: Clean up some things
- Fix typos
- Fix overwritten variables
Reported by: portscan |
3.12.0.244
13 Jan 2022 05:55:58
|
Yuri Victorovich (yuri) |
science/qmcpack: Small corrections
* project uses c++17, not c++11
* project doesn't use devel/catch any more |
3.12.0.244
13 Jan 2022 04:40:22
|
Yuri Victorovich (yuri) |
science/qmcpack: Update 3.12.0-217 -> 3.12.0-244
Add the NEXUS option that installs the Nexus utility used to
orchestrate qmcpack workflow. |
3.12.0.217
08 Jan 2022 00:22:51
|
Yuri Victorovich (yuri) |
science/qmcpack: Update 3.11.0 -> 3.12.0-217
Also add the 'test' target. |
3.11.0
19 Apr 2021 06:39:23
|
Yuri Victorovich (yuri) |
science/qmcpack: Update 3.10.0 -> 3.11.0
Reported by: portscout |
3.10.0
07 Apr 2021 08:09:01
|
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
3.10.0
06 Apr 2021 14:31:07
|
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
3.10.0
22 Mar 2021 10:17:44
 |
danfe |
Fix spelling mistakes, typos, poor wording, hyphenation, jargonisms,
contractions, "<portname> is ..." cases, missing Oxford commas, and
other miscellaneous style bugs in the COMMENT line. |
3.10.0
13 Nov 2020 05:10:06
|
yuri |
science/qmcpack: Update 3.9.2 -> 3.10.0
Reported by: portscout |
3.9.2_1
06 May 2020 16:11:15
|
yuri |
Bump 46 ports depending on math/openblas because the after the recent
math/openblas update the library name changed in openblas. |
3.9.2
01 May 2020 01:41:34
|
yuri |
science/qmcpack: Update 3.8.0 -> 3.9.2
Reported by: portscout |
3.8.0_5
08 Mar 2020 21:56:37
|
jbeich |
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 |
3.8.0_4
30 Jan 2020 14:17:44
|
swills |
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 |
3.8.0_3
11 Dec 2019 17:53:49
|
jbeich |
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 |
3.8.0_2
21 Sep 2019 18:59:57
|
jbeich |
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/ |
3.8.0_1
19 Aug 2019 15:35:28
|
jbeich |
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 |
3.8.0
31 Jul 2019 06:09:39
|
yuri |
science/qmcpack: Update 3.7.0 -> 3.8.0
Reported by: portscout |
3.7.0_4
26 Jul 2019 20:46:57
|
gerald |
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 |
3.7.0_3
08 May 2019 16:05:53
|
jbeich |
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 |
3.7.0_2
22 Apr 2019 13:16:34
|
gerald |
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 |
3.7.0_1
12 Apr 2019 06:36:31
|
jbeich |
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 |
3.7.0
30 Mar 2019 20:26:02
|
yuri |
science/qmcpack: Update 3.6.0 -> 3.7.0
Reported by: portscout |
3.6.0_1
05 Jan 2019 22:46:54
|
sunpoet |
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 |
3.6.0
25 Dec 2018 20:25:40
|
tcberner |
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 |
3.6.0
21 Dec 2018 02:14:45
|
yuri |
science/qmcpack: Update 3.5.0 -> 3.6.0
Reported by: portscout |
3.5.0_4
12 Dec 2018 01:35:36
|
gerald |
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 |
3.5.0_3
12 Dec 2018 00:15:50
|
jbeich |
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 |
3.5.0_2
02 Nov 2018 13:32:35
|
rene |
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 |
3.5.0_2
22 Sep 2018 16:36:38
|
yuri |
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 |
3.5.0_1
05 Sep 2018 22:05:23
|
sunpoet |
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 |
3.5.0
23 Aug 2018 18:17:25
|
yuri |
science/qmcpack: BROKEN on i386 |
3.5.0
20 Aug 2018 07:57:26
|
yuri |
science/qmcpack: Broken on 10 |
3.5.0
20 Aug 2018 07:44:54
|
yuri |
New port: science/qmcpack: Many-body ab initio Quantum Monte Carlo code for
quantum chemstry |
As an Amazon Associate I earn from qualifying purchases.