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Port details
chemps2 Spin-adapted implementation of DMRG for ab initio quantum chemistry
1.8.12_4 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 1.8.12_4Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2017-11-23 05:58:58
Last Update: 2023-12-12 19:03:50
Commit Hash: ab17137
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.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (65 items)
Collapse this list.
  1. @ldconfig
  2. /usr/local/share/licenses/CheMPS2-1.8.12_4/catalog.mk
  3. /usr/local/share/licenses/CheMPS2-1.8.12_4/LICENSE
  4. /usr/local/share/licenses/CheMPS2-1.8.12_4/GPLv2
  5. bin/chemps2
  6. include/chemps2/CASPT2.h
  7. include/chemps2/CASSCF.h
  8. include/chemps2/ConjugateGradient.h
  9. include/chemps2/ConvergenceScheme.h
  10. include/chemps2/Correlations.h
  11. include/chemps2/Cumulant.h
  12. include/chemps2/DIIS.h
  13. include/chemps2/DMRG.h
  14. include/chemps2/DMRGSCFindices.h
  15. include/chemps2/DMRGSCFintegrals.h
  16. include/chemps2/DMRGSCFmatrix.h
  17. include/chemps2/DMRGSCFoptions.h
  18. include/chemps2/DMRGSCFrotations.h
  19. include/chemps2/DMRGSCFunitary.h
  20. include/chemps2/DMRGSCFwtilde.h
  21. include/chemps2/Davidson.h
  22. include/chemps2/EdmistonRuedenberg.h
  23. include/chemps2/Excitation.h
  24. include/chemps2/FCI.h
  25. include/chemps2/FourIndex.h
  26. include/chemps2/Hamiltonian.h
  27. include/chemps2/Heff.h
  28. include/chemps2/Initialize.h
  29. include/chemps2/Irreps.h
  30. include/chemps2/Lapack.h
  31. include/chemps2/MPIchemps2.h
  32. include/chemps2/Molden.h
  33. include/chemps2/Options.h
  34. include/chemps2/Problem.h
  35. include/chemps2/Sobject.h
  36. include/chemps2/Special.h
  37. include/chemps2/SyBookkeeper.h
  38. include/chemps2/Tensor.h
  39. include/chemps2/Tensor3RDM.h
  40. include/chemps2/TensorF0.h
  41. include/chemps2/TensorF1.h
  42. include/chemps2/TensorGYZ.h
  43. include/chemps2/TensorKM.h
  44. include/chemps2/TensorL.h
  45. include/chemps2/TensorO.h
  46. include/chemps2/TensorOperator.h
  47. include/chemps2/TensorQ.h
  48. include/chemps2/TensorS0.h
  49. include/chemps2/TensorS1.h
  50. include/chemps2/TensorT.h
  51. include/chemps2/TensorX.h
  52. include/chemps2/ThreeDM.h
  53. include/chemps2/TwoDM.h
  54. include/chemps2/TwoIndex.h
  55. include/chemps2/Wigner.h
  56. lib/libchemps2.so
  57. lib/libchemps2.so.3
  58. share/cmake/CheMPS2/CheMPS2Config.cmake
  59. share/cmake/CheMPS2/CheMPS2ConfigVersion.cmake
  60. share/cmake/CheMPS2/CheMPS2Targets-shared-release.cmake
  61. share/cmake/CheMPS2/CheMPS2Targets-shared.cmake
  62. share/cmake/CheMPS2/FindTargetHDF5.cmake
  63. @owner
  64. @group
  65. @mode
Collapse this list.
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):
CheMPS2
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest1.8.12_41.8.12_41.8.9_61.8.12_41.8.12_4-1.8.9_6-
FreeBSD:13:quarterly1.8.12_41.8.12_4-1.8.12_41.8.12_4-1.8.12_4-
FreeBSD:14:latest1.8.12_41.8.12_4-1.8.12_41.8.12_4---
FreeBSD:14:quarterly1.8.12_41.8.12_4-1.8.12_41.8.12_4-1.8.12_4-
FreeBSD:15:latest1.8.12_41.8.12_4n/a1.8.12_4n/a-1.8.12_41.8.12_4
FreeBSD:15:quarterly--n/a-n/a---
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. cmake : devel/cmake-core
  2. gfortran12 : lang/gcc12
  3. as : devel/binutils
Runtime dependencies:
  1. gfortran12 : lang/gcc12
Library dependencies:
  1. libhdf5.so : science/hdf5
  2. libsz.so : science/libaec
  3. libopenblas.so : math/openblas
This port is required by:
for Build
  1. 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:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/SebWouters/CheMPS2/tar.gz/v1.8.12?dummy=/
Collapse this list.

Number of commits found: 27

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
1.8.12_4
12 Dec 2023 19:03:50
commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0 files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: bump PORTREVISION after the upgrade of OpenBLAS

PR:		273219
1.8.12_3
23 Apr 2023 09:09:58
commit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5b files touched by this commit
Gerald Pfeifer (gerald) search for other commits by this committer
*: Bump PORTREVISIONs for math/mpc update to 1.3.1
07 Sep 2022 21:58:51
commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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
commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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 View all of this commit message)
1.8.12_2
20 Jul 2022 14:35:24
commit hash: 5564b3b420db29745d2d4981d1963200ddf53e35commit hash: 5564b3b420db29745d2d4981d1963200ddf53e35commit hash: 5564b3b420db29745d2d4981d1963200ddf53e35commit hash: 5564b3b420db29745d2d4981d1963200ddf53e35 files touched by this commit
Tobias C. Berner (tcberner) search for other commits by this committer
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
commit hash: 328ae4074233a5b85e0e38efece1af5dcc218160commit hash: 328ae4074233a5b85e0e38efece1af5dcc218160commit hash: 328ae4074233a5b85e0e38efece1af5dcc218160commit hash: 328ae4074233a5b85e0e38efece1af5dcc218160 files touched by this commit
Po-Chuan Hsieh (sunpoet) search for other commits by this committer
*/*: 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
commit hash: 1c12b8a9c3dd084b928819440ad854e7171d498dcommit hash: 1c12b8a9c3dd084b928819440ad854e7171d498dcommit hash: 1c12b8a9c3dd084b928819440ad854e7171d498dcommit hash: 1c12b8a9c3dd084b928819440ad854e7171d498d files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/chemps2: Update 1.8.11 -> 1.8.12

Reported by:	portscout
1.8.11
12 Jan 2022 08:56:35
commit hash: dbe12be5190b6345991d61e1fee66981d6c787c7commit hash: dbe12be5190b6345991d61e1fee66981d6c787c7commit hash: dbe12be5190b6345991d61e1fee66981d6c787c7commit hash: dbe12be5190b6345991d61e1fee66981d6c787c7 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/chemps2: Update 1.8.10 -> 1.8.11

Reported by:	portscout
1.8.10
07 Apr 2021 08:09:01
commit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455c files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
1.8.10
06 Apr 2021 14:31:07
commit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344eb files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
1.8.10
01 Feb 2021 09:53:54
Revision:563561Original commit files touched by this commit
yuri search for other commits by this committer
science/chemps2: Update 1.8.9 -> 1.8.10

PR:		252969
1.8.9_6
06 May 2020 16:39:12
Revision:534190Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:524642Original commit files touched by this commit
swills search for other commits by this committer
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
Revision:507372Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:499638Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:489412Original commit files touched by this commit
sunpoet search for other commits by this committer
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
Revision:488341Original commit files touched by this commit
tcberner search for other commits by this committer
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
Revision:487272Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:483452Original commit files touched by this commit
yuri search for other commits by this committer
science/chemps2: Update 1.8.8 -> 1.8.9

Reported by:	portscout
1.8.8
28 Sep 2018 03:25:20
Revision:480839Original commit files touched by this commit
yuri search for other commits by this committer
science/chemps2: Update 1.8.7 -> 1.8.8

Reported by:	portscout
1.8.7_2
05 Sep 2018 22:05:23
Revision:479046Original commit files touched by this commit
sunpoet search for other commits by this committer
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
Revision:475857Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:465573Original commit files touched by this commit
yuri search for other commits by this committer
science/chemps2: Update 1.8.6 -> 1.8.7

Reported by:	portscout
1.8.6
17 Mar 2018 17:15:22
Revision:464835Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:464084Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:459125Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:454740Original commit files touched by this commit
yuri search for other commits by this committer
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

Number of commits found: 27