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Port details
gbtolib High-performance library for evaluation of molecular integrals
3.0.3_5 science on this many watch lists=2 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 3.0.3_4Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2022-05-25 00:06:05
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: GPLv3
WWW:
https://zenodo.org/record/5798035
Description:
GBTOlib: a high-performance library for evaluation of molecular integrals.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb - no subversion history for this port

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (49 items)
Collapse this list.
  1. /usr/local/share/licenses/gbtolib-3.0.3_5/catalog.mk
  2. /usr/local/share/licenses/gbtolib-3.0.3_5/LICENSE
  3. /usr/local/share/licenses/gbtolib-3.0.3_5/GPLv3
  4. bin/basis_read
  5. bin/print_orbital_table
  6. bin/scatci_integrals
  7. include/gbtolib/atomic_basis_gbl.mod
  8. include/gbtolib/basis_data_generic_gbl.mod
  9. include/gbtolib/blas_lapack_gbl.mod
  10. include/gbtolib/bspline_base_gbl.mod
  11. include/gbtolib/bspline_grid_gbl.mod
  12. include/gbtolib/bto_gto_integrals_gbl.mod
  13. include/gbtolib/bto_integrals_gbl.mod
  14. include/gbtolib/cgto_hgp_gbl.mod
  15. include/gbtolib/cgto_integrals_gbl.mod
  16. include/gbtolib/cgto_pw_expansions_gbl.mod
  17. include/gbtolib/common_obj_gbl.mod
  18. include/gbtolib/const_gbl.mod
  19. include/gbtolib/coupling_obj_gbl.mod
  20. include/gbtolib/data_file_gbl.mod
  21. include/gbtolib/eri_sph_coord_gbl.mod
  22. include/gbtolib/free_scattering_gbl.mod
  23. include/gbtolib/function_integration_gbl.mod
  24. include/gbtolib/general_quadrature_gbl.mod
  25. include/gbtolib/gto_routines_gbl.mod
  26. include/gbtolib/integral_storage_gbl.mod
  27. include/gbtolib/lebedev_gbl.mod
  28. include/gbtolib/molden_const_gbl.mod
  29. include/gbtolib/molden_gbl.mod
  30. include/gbtolib/molecular_basis_gbl.mod
  31. include/gbtolib/mpi_gbl.mod
  32. include/gbtolib/mpi_memory_gbl.mod
  33. include/gbtolib/orbital_routines_gbl.mod
  34. include/gbtolib/orthogonalization_gbl.mod
  35. include/gbtolib/parallel_arrays_gbl.mod
  36. include/gbtolib/pco_gbl.mod
  37. include/gbtolib/phys_const_gbl.mod
  38. include/gbtolib/precisn_gbl.mod
  39. include/gbtolib/quadrature_module_gbl.mod
  40. include/gbtolib/sort_gbl.mod
  41. include/gbtolib/special_functions_gbl.mod
  42. include/gbtolib/symmetry_gbl.mod
  43. include/gbtolib/ukrmol_interface_gbl.mod
  44. include/gbtolib/utils_gbl.mod
  45. include/gbtolib/wigner_cf_gbl.mod
  46. lib/libGBTO.so
  47. @owner
  48. @group
  49. @mode
Collapse this list.
Dependency lines:
  • gbtolib>0:science/gbtolib
To install the port:
cd /usr/ports/science/gbtolib/ && make install clean
To add the package, run one of these commands:
  • pkg install science/gbtolib
  • pkg install gbtolib
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: gbtolib
Flavors: there is no flavor information for this port.
distinfo:
TIMESTAMP = 1653435468 SHA256 (GBTOLib-3.0.3.zip) = 5110ddf6f3c9993c56ecca99df1fbb071e6402a31e0f599f2db8ad73a72de0b1 SIZE (GBTOLib-3.0.3.zip) = 4322269
Packages (timestamps in pop-ups are UTC):
gbtolib
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest3.0.3_53.0.3_5--3.0.3_5---
FreeBSD:13:quarterly3.0.3_43.0.3_4--3.0.3_4---
FreeBSD:14:latest3.0.3_53.0.3_5--3.0.3_5---
FreeBSD:14:quarterly3.0.3_43.0.3_4--3.0.3_4---
FreeBSD:15:latest3.0.3_53.0.3_5n/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. gfortran13 : lang/gcc13
  3. as : devel/binutils
Runtime dependencies:
  1. gfortran13 : lang/gcc13
Library dependencies:
  1. libopenblas.so : math/openblas
This port is required by:
for Libraries
  1. science/ukrmol+
Configuration Options:
===> The following configuration options are available for gbtolib-3.0.3_5: MPI=off: MPI (Message Passing Interface) support ===> Use 'make config' to modify these settings
Options name:
science_gbtolib
USES:
cmake fortran zip
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (1 items)
Collapse this list.
  1. https://zenodo.org/record/5798035/files/
Collapse this list.

Number of commits found: 10

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
3.0.3_5
28 Jan 2025 16:42:55
commit hash: e54e2c695bbccea73e70ce5bf689928053632492commit hash: e54e2c695bbccea73e70ce5bf689928053632492commit hash: e54e2c695bbccea73e70ce5bf689928053632492commit hash: e54e2c695bbccea73e70ce5bf689928053632492 files touched by this commit		 Thierry Thomas (thierry) search for other commits by this committer 
*/*: 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
3.0.3_4
21 Jun 2024 17:49:24
commit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fecommit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fecommit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fecommit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fe files touched by this commit		 Thierry Thomas (thierry) search for other commits by this committer 
*/*: bump PORTREVISION after the upgrade to OpenBLAS
3.0.3_3
12 Jan 2024 05:41:39
commit hash: f815d9ba4eda00cce03dfd8deb07a24e6ea3fe8ccommit hash: f815d9ba4eda00cce03dfd8deb07a24e6ea3fe8ccommit hash: f815d9ba4eda00cce03dfd8deb07a24e6ea3fe8ccommit hash: f815d9ba4eda00cce03dfd8deb07a24e6ea3fe8c files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/gbtolib: Broken on powerpc64 and powerpc64le

Reported by:	fallout
3.0.3_3
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
3.0.3_2
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)
3.0.3_1
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)
3.0.3_1
03 Aug 2022 08:40:49
commit hash: fd6a1cf794c6c156ae3ec6dcef0fac15e2e2bf26commit hash: fd6a1cf794c6c156ae3ec6dcef0fac15e2e2bf26commit hash: fd6a1cf794c6c156ae3ec6dcef0fac15e2e2bf26commit hash: fd6a1cf794c6c156ae3ec6dcef0fac15e2e2bf26 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/gbtolib: Add FFLAGS=-fdefault-integer-8

... to fix tests in science/ukrmol+.
3.0.3
30 Jul 2022 07:34:35
commit hash: 39c5a8fe6ba891857e9859624dd5cd662344db59commit hash: 39c5a8fe6ba891857e9859624dd5cd662344db59commit hash: 39c5a8fe6ba891857e9859624dd5cd662344db59commit hash: 39c5a8fe6ba891857e9859624dd5cd662344db59 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/gbtolib: Broken on systems where OpenMP isn't enabled

Reported by:	fallout
3.0.3
25 May 2022 00:02:33
commit hash: b9c18e8d11185549dd7cbe896ba503176d33c11bcommit hash: b9c18e8d11185549dd7cbe896ba503176d33c11bcommit hash: b9c18e8d11185549dd7cbe896ba503176d33c11bcommit hash: b9c18e8d11185549dd7cbe896ba503176d33c11b files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/gbtolib: New port: High-performance library for evaluation of molecular
integrals

Number of commits found: 10
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