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Port details
dalton Powerful molecular electronic structure program for quantum chemistry
2020.0_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 2020.0_2Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2018-09-02 07:49:17
Last Update: 2024-01-01 11:49:51
Commit Hash: f2489ab
License: LGPL21
WWW:
https://daltonprogram.org/
Description:
The Dalton program is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function.
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 (351 items)
Collapse this list.
  1. /usr/local/share/licenses/dalton-2020.0_3/catalog.mk
  2. /usr/local/share/licenses/dalton-2020.0_3/LICENSE
  3. /usr/local/share/licenses/dalton-2020.0_3/LGPL21
  4. bin/dalton
  5. bin/dalton.x
  6. share/dalton/GIT_HASH
  7. share/dalton/VERSION
  8. share/dalton/basis/3-21++G
  9. share/dalton/basis/3-21++G*
  10. share/dalton/basis/3-21G
  11. share/dalton/basis/3-21G*
  12. share/dalton/basis/4-31G
  13. share/dalton/basis/6-31++G
  14. share/dalton/basis/6-31++G*
  15. share/dalton/basis/6-31++G**
  16. share/dalton/basis/6-31+G
  17. share/dalton/basis/6-31+G*
  18. share/dalton/basis/6-311++G(2d,2p)
  19. share/dalton/basis/6-311++G(3df,3pd)
  20. share/dalton/basis/6-311++G**
  21. share/dalton/basis/6-311+G*
  22. share/dalton/basis/6-311G
  23. share/dalton/basis/6-311G(2df,2pd)
  24. share/dalton/basis/6-311G*
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  26. share/dalton/basis/6-31G
  27. share/dalton/basis/6-31G(3df,3pd)
  28. share/dalton/basis/6-31G*
  29. share/dalton/basis/6-31G**
  30. share/dalton/basis/ANO-DK3
  31. share/dalton/basis/ANO-RCC
  32. share/dalton/basis/Ahlrichs-Coulomb-Fit
  33. share/dalton/basis/Ahlrichs-TZV
  34. share/dalton/basis/Ahlrichs-VDZ
  35. share/dalton/basis/Ahlrichs-VTZ
  36. share/dalton/basis/Ahlrichs-pVDZ
  37. share/dalton/basis/Almlof-Taylor-ANO
  38. share/dalton/basis/DZ(Dunning)
  39. share/dalton/basis/DZ+Rydberg(Dunning)
  40. share/dalton/basis/DZP(Dunning)
  41. share/dalton/basis/DZP+Diffuse(Dunning)
  42. share/dalton/basis/DZP+Rydberg(Dunning)
  43. share/dalton/basis/GAMESS-PVTZ
  44. share/dalton/basis/GAMESS-VTZ
  45. share/dalton/basis/Huckel
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  47. share/dalton/basis/Huz-II
  48. share/dalton/basis/Huz-III
  49. share/dalton/basis/Huz-IIIsu3
  50. share/dalton/basis/Huz-IIsu2
  51. share/dalton/basis/Huz-IV
  52. share/dalton/basis/Huz-IVsu4
  53. share/dalton/basis/MINI(Huzinaga)
  54. share/dalton/basis/MINI(Scaled)
  55. share/dalton/basis/McLean-Chandler-VTZ
  56. share/dalton/basis/N07D:B3LYP
  57. share/dalton/basis/NASA-Ames-ANO
  58. share/dalton/basis/NQvD
  59. share/dalton/basis/STO-2G
  60. share/dalton/basis/STO-3G
  61. share/dalton/basis/STO-6G
  62. share/dalton/basis/SV(Dunning-Hay)
  63. share/dalton/basis/SV+DoubleRydberg(Dunning-Hay)
  64. share/dalton/basis/SV+Rydberg(Dunning-Hay)
  65. share/dalton/basis/SVP(Dunning-Hay)
  66. share/dalton/basis/SVP+Diffuse(Dunning-Hay)
  67. share/dalton/basis/Sadlej-pVTZ
  68. share/dalton/basis/Sadlej-pVTZ-J
  69. share/dalton/basis/TZ(Dunning)
  70. share/dalton/basis/Turbomole-DZ
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  80. share/dalton/basis/Turbomole-TZV2P
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  84. share/dalton/basis/UnitTest_genD
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  88. share/dalton/basis/UnitTest_segD
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  91. share/dalton/basis/UnitTest_segF1p
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  118. share/dalton/basis/aug-cc-pV5Z
  119. share/dalton/basis/aug-cc-pV5Z-DK
  120. share/dalton/basis/aug-cc-pV5Z-RI
  121. share/dalton/basis/aug-cc-pV5Z_OPTRI
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  137. share/dalton/basis/aug-cc-pVTZ_OPTRI
  138. share/dalton/basis/aug-cc-pwCV5Z-RI
  139. share/dalton/basis/aug-cc-pwCVQZ-RI
  140. share/dalton/basis/aug-cc-pwCVTZ-RI
  141. share/dalton/basis/aug-ccJ-pVTZ
  142. share/dalton/basis/aug-pV7Z
  143. share/dalton/basis/aug-pc-0_emsl
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  170. share/dalton/basis/cc-pV(5+d)Z
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  202. share/dalton/basis/cc-pwCV5Z
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  205. share/dalton/basis/cc-pwCVQZ
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  255. share/dalton/basis/ecp_data/dzq
  256. share/dalton/basis/ecp_data/ecp-sdd-DZ
  257. share/dalton/basis/ecp_data/hay_wadt_mb_n1_ecp
  258. share/dalton/basis/ecp_data/hay_wadt_vdz_n1_ecp
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  339. share/dalton/basis/stuttgart_rsc_1997_ecp
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  341. share/dalton/basis/stuttgart_rsc_segmented_ecp
  342. share/dalton/basis/testbasis
  343. share/dalton/basis/transformformattetBasistoFreeFormat.f90
  344. share/dalton/tools/FChk2HES
  345. share/dalton/tools/aces2dalton
  346. share/dalton/tools/distances
  347. share/dalton/tools/labread
  348. share/dalton/tools/xyz2dalton
  349. @owner
  350. @group
  351. @mode
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Dependency lines:
  • dalton>0:science/dalton
To install the port:
cd /usr/ports/science/dalton/ && make install clean
To add the package, run one of these commands:
  • pkg install science/dalton
  • pkg install dalton
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: dalton
Flavors: there is no flavor information for this port.
distinfo:
TIMESTAMP = 1617891959 SHA256 (cstein-qfitlib-1acdc9863fdeae2cdbc7f5a599413257a095b8ad_GH0.tar.gz) = cba2b900f9916b8eadf7678f5702990435119073bae2bca98ff7cf4b05f9bcfd SIZE (cstein-qfitlib-1acdc9863fdeae2cdbc7f5a599413257a095b8ad_GH0.tar.gz) = 50434

Expand this list (6 items)

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SHA256 (dalton-dalton-66052b3af5ea7225e31178bf9a8b031913c72190_GL0.tar.gz) = 77154fe5d4a524adda4b8dcd22a7ee62418f4b3411e9103dd34f12ac789b208c SIZE (dalton-dalton-66052b3af5ea7225e31178bf9a8b031913c72190_GL0.tar.gz) = 34743446 SHA256 (bingao-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = df2e31d63224f7cc00464a9fa79a47b5188e99104554fa89b103573e481e6cc3 SIZE (bingao-gen1int-1e4148ecd676761b3399801acba443925a1fee6b_GL0.tar.gz) = 2890037 SHA256 (pe-software-pelib-public-cf49a6e04fdca09af6245fb68a36d20b68552ace_GL0.tar.gz) = af2dcb27bda6665d921ae0e88884e610d49aa87499d7942cf24a0c8d31e90e54 SIZE (pe-software-pelib-public-cf49a6e04fdca09af6245fb68a36d20b68552ace_GL0.tar.gz) = 86735

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Packages (timestamps in pop-ups are UTC):
dalton
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest2020.0_32020.0_32020.0-2020.0_3-2020.0-
FreeBSD:13:quarterly2020.0_32020.0_3--2020.0_3-2020.0_3-
FreeBSD:14:latest2020.0_32020.0_3--2020.0_3---
FreeBSD:14:quarterly2020.0_32020.0_3--2020.0_3-2020.0_3-
FreeBSD:15:latest2020.0_32020.0_3n/a-n/a-2020.0_32020.0_3
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. python3.9 : lang/python39
  4. as : devel/binutils
Runtime dependencies:
  1. bash : shells/bash
  2. gfortran12 : lang/gcc12
Library dependencies:
  1. liblapack.so : math/lapack
  2. libopenblas.so : math/openblas
There are no ports dependent upon this port

Configuration Options:
No options to configure
Options name:
science_dalton
USES:
cmake:noninja fortran python:build shebangfix
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (2 items)
Collapse this list.
  1. https://codeload.github.com/dalton/dalton/tar.gz/2020.0?dummy=/
  2. https://gitlab.com/dalton/dalton/-/archive/66052b3af5ea7225e31178bf9a8b031913c72190.tar.gz?dummy=/
Collapse this list.

Number of commits found: 23

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
2020.0_3
01 Jan 2024 11:49:51
commit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfdcommit hash: f2489ab0c721f5ec60a9f8074e904cfbe5d21dfd files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: chase the upgrade of BLAS / LAPACK to 3.12.0

PR:		275860
2020.0_2
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
2020.0_1
12 Jul 2023 18:56:04
commit hash: 7d1faa7179813ffa542b550a1fdb3bdc80a7986ccommit hash: 7d1faa7179813ffa542b550a1fdb3bdc80a7986ccommit hash: 7d1faa7179813ffa542b550a1fdb3bdc80a7986ccommit hash: 7d1faa7179813ffa542b550a1fdb3bdc80a7986c files touched by this commit
Felix Palmen (zirias) search for other commits by this committer
bsd.sites.mk: Update all ports using USE_GITLAB

Replace GL_COMMIT by GL_TAGNAME in all ports. The new GL_TAGNAME is
backwards-compatible (accepting any commit hash as before), but also
understands an actual tag name. Moving to tag names where appropriate is
left to individual ports' maintainers.

Approved by:		portmgr (tcberner, mentor)
Differential Revision:	https://reviews.freebsd.org/D37077
2020.0_1
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
2020.0
11 Dec 2022 07:32:12
commit hash: 704d61e4dba91eb78b2004d1661cef79a5fcd1edcommit hash: 704d61e4dba91eb78b2004d1661cef79a5fcd1edcommit hash: 704d61e4dba91eb78b2004d1661cef79a5fcd1edcommit hash: 704d61e4dba91eb78b2004d1661cef79a5fcd1ed files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/dalton: Broken on armv7

Reported by:	fallout
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)
2020.0
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)
2020.0
09 Apr 2021 18:44:23
commit hash: 911f04257e3175fca4e46c7d57bf5ca79767e209commit hash: 911f04257e3175fca4e46c7d57bf5ca79767e209commit hash: 911f04257e3175fca4e46c7d57bf5ca79767e209commit hash: 911f04257e3175fca4e46c7d57bf5ca79767e209 files touched by this commit
Matthias Fechner (mfechner) search for other commits by this committer
Regenerate all distfiles using gitlab as source.

This regeneration is required as the new gitlab version changed
the address and the directory the source files can be downloaded.

This commit also applies some small fixes to make sure all ports using
gitlab are buildable.

Reviewed by:	mat
Approved by:	portmgr
Differential Revision:	https://reviews.freebsd.org/D29628
2020.0
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
2020.0
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.
2020.0
16 Nov 2020 02:14:25
Revision:555443Original commit files touched by this commit
yuri search for other commits by this committer
science/dalton: Update 2018.2 -> 2020.0
2018.2_2
06 May 2020 16:11:15
Revision:534185Original commit files touched by this commit
yuri search for other commits by this committer
Bump 46 ports depending on math/openblas because the after the recent
math/openblas update the library name changed in openblas.
2018.2_1
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
2018.2
04 Aug 2019 04:22:31
Revision:508051Original commit files touched by this commit
yuri search for other commits by this committer
science/dalton: Update 2018.0 -> 2018.2

Reported by:	repology
2018.0_2
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
2018.0_1
03 May 2019 13:58:34
Revision:500732Original commit files touched by this commit
mat search for other commits by this committer
Fix the a ports that were broken but did not know it.

Differential Revision:	https://reviews.freebsd.org/D20140
2018.0_1
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
2018.0
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
2018.0
17 Dec 2018 04:30:02
Revision:487650Original commit files touched by this commit
yuri search for other commits by this committer
science/dalton: Update 2016.2 -> 2018.0
2016.2_2
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
2016.2_1
04 Nov 2018 18:15:36
Revision:484118Original commit files touched by this commit
yuri search for other commits by this committer
science/dalton: Fix build with GCC8

Backport the upstream patch that fixed the issue.

PR:		232959
Reported by:	gerald
2016.2
02 Sep 2018 07:53:31
Revision:478767Original commit files touched by this commit
yuri search for other commits by this committer
science/dalton: Fix license.
2016.2
02 Sep 2018 07:49:03
Revision:478766Original commit files touched by this commit
yuri search for other commits by this committer
New port: science/dalton: Powerful molecular electronic structure program for
quantum chemistry

Number of commits found: 23