Port details |
- chemps2 Spin-adapted implementation of DMRG for ab initio quantum chemistry
- 1.8.12_6 science =2 1.8.12_5Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2017-11-23 05:58:58
- Last Update: 2025-01-28 16:42:55
- Commit Hash: e54e2c6
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- License: GPLv2
- WWW:
- https://github.com/SebWouters/CheMPS2
- Description:
- CheMPS2 is a scientific library which contains a spin-adapted implementation
of the density matrix renormalization group (DMRG) for ab initio quantum
chemistry. This wavefunction method allows to obtain numerical accuracy in
active spaces beyond the capabilities of full configuration interaction (FCI),
and allows to extract the 2-, 3-, and 4-particle reduced density matrices
(2-, 3- and 4-RDM) of the active space.
For general active spaces up to 40 electrons in 40 orbitals can be handled with
DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals.
The 2-RDM of these active spaces can also be easily extracted, while the 3- and
4-RDM are limited to about 28 orbitals.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- CheMPS2>0:science/chemps2
- To install the port:
- cd /usr/ports/science/chemps2/ && make install clean
- To add the package, run one of these commands:
- pkg install science/chemps2
- pkg install CheMPS2
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: CheMPS2
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1647013245
SHA256 (SebWouters-CheMPS2-v1.8.12_GH0.tar.gz) = eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83
SIZE (SebWouters-CheMPS2-v1.8.12_GH0.tar.gz) = 1250047
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:
-
- cmake : devel/cmake-core
- gfortran13 : lang/gcc13
- as : devel/binutils
- Runtime dependencies:
-
- gfortran13 : lang/gcc13
- Library dependencies:
-
- libhdf5.so : science/hdf5
- libsz.so : science/libaec
- libopenblas.so : math/openblas
- This port is required by:
- for Build
-
- science/openmolcas
Configuration Options:
- No options to configure
- Options name:
- science_chemps2
- USES:
- blaslapack:openblas cmake fortran
- 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 |
1.8.12_6 28 Jan 2025 16:42:55 |
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after OpenBLAS upgrade
Remark: this souldn’t be necessary, because the version of the library is the
same, but due to many changes between these releases, it is safer this way.
PR: 284314 |
1.8.12_5 21 Jun 2024 17:49:24 |
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade to OpenBLAS |
1.8.12_4 12 Dec 2023 19:03:50 |
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of OpenBLAS
PR: 273219 |
1.8.12_3 23 Apr 2023 09:09:58 |
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
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) |
1.8.12_2 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 ) |
1.8.12_2 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> |
1.8.12_1 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 |
1.8.12 11 Mar 2022 16:59:46 |
Yuri Victorovich (yuri) |
science/chemps2: Update 1.8.11 -> 1.8.12
Reported by: portscout |
1.8.11 12 Jan 2022 08:56:35 |
Yuri Victorovich (yuri) |
science/chemps2: Update 1.8.10 -> 1.8.11
Reported by: portscout |
1.8.10 07 Apr 2021 08:09:01 |
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
1.8.10 06 Apr 2021 14:31:07 |
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
1.8.10 01 Feb 2021 09:53:54 |
yuri |
science/chemps2: Update 1.8.9 -> 1.8.10
PR: 252969 |
1.8.9_6 06 May 2020 16:39:12 |
yuri |
Bump 37 ports depending on math/openblas through USES=blaslapack:openblas
because after the recent math/openblas update the library name changed in
openblas |
1.8.9_5 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 |
1.8.9_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 |
1.8.9_3 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 |
1.8.9_2 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 |
1.8.9_1 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 |
1.8.9_1 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 |
1.8.9 30 Oct 2018 06:00:05 |
yuri |
science/chemps2: Update 1.8.8 -> 1.8.9
Reported by: portscout |
1.8.8 28 Sep 2018 03:25:20 |
yuri |
science/chemps2: Update 1.8.7 -> 1.8.8
Reported by: portscout |
1.8.7_2 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 |
1.8.7_1 29 Jul 2018 22:18:46 |
gerald |
Bump PORTREVISION for ports depending on the canonical version of GCC
in the ports tree (via Mk/bsd.default-versions.mk and lang/gcc) which
has now moved from GCC 6 to GCC 7 by default.
This includes ports
- featuring USE_GCC=yes or USE_GCC=any,
- featuring USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and those
- with USES=compiler specifying one of openmp, nestedfct, c11, c++0x,
c++11-lib, c++11-lang, c++14-lang, c++17-lang, or gcc-c++11-lib.
PR: 222542 |
1.8.7 26 Mar 2018 09:47:56 |
yuri |
science/chemps2: Update 1.8.6 -> 1.8.7
Reported by: portscout |
1.8.6 17 Mar 2018 17:15:22 |
yuri |
science/chemps2: Update to 1.8.6
Also add USE_LDCONFIG=yes
Reported by: portscout |
1.8.5_1 10 Mar 2018 17:46:06 |
gerald |
Bump PORTREVISIONs of all users of math/mpc that we just updated to
version 1.1.0 (via revision 464079). |
1.8.5 15 Jan 2018 22:04:40 |
yuri |
science/chemps2: Update to 1.8.5
Submitted by: myself
Reported by: portscout
Approved by: tcberner (mentor)
Differential Revision: https://reviews.freebsd.org/D13908 |
1.8.4.12 23 Nov 2017 05:58:51 |
yuri |
New port: science/chemps2: Spin-adapted implementation of DMRG for ab initio
quantum chemistry
Approved by: tcberner (mentor)
Differential Revision: https://reviews.freebsd.org/D13100 |