| Port details |
- jdftx Software for joint density functional theory in chemistry
- 1.7.0_5 science
 =2      1.7.0_5Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2018-09-01 06:50:02
- Last Update: 2024-01-01 11:49:51
- Commit Hash: f2489ab
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- License: GPLv3+
- WWW:
- https://jdftx.org/
- Description:
- JDFTx is a software package for quantum chemistry computations.
JDFTx supports all the standard functionality present in any electronic DFT
software. It supports several semilocal, meta-GGA and EXX-hybrid
exchange-correlation functions, with additional options available by linking to
LibXC [18]. DFT+U [5] is available for treating localized electrons. Pair
potential dispersion corrections [10] are available for including van der Waals
interactions. JDFTx supports several formats of norm-conserving and ultrasoft
pseudopotentials and comes pre-installed with an opens-ource library for each.
With truncated Coulomb interactions [27], JDFTx enables accurate calculations
of systems of any dimensionality from 0 to 3: molecules, wires, slabs/2D
materials and bulk.
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/jdftx/ && make install clean
- To add the package, run one of these commands:
- pkg install science/jdftx
- pkg install jdftx
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: jdftx
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1643474775
SHA256 (shankar1729-jdftx-v1.7.0_GH0.tar.gz) = 876374efbf785d02fdf547f7cf64deedc6f5618f5449e775a4c20b28f1696e3d
SIZE (shankar1729-jdftx-v1.7.0_GH0.tar.gz) = 57393388
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:
-
- bash : shells/bash
- cmake : devel/cmake-core
- gfortran12 : lang/gcc12
- as : devel/binutils
- Test dependencies:
-
- bash : shells/bash
- Runtime dependencies:
-
- bash : shells/bash
- gfortran12 : lang/gcc12
- Library dependencies:
-
- libblas.so : math/blas
- libcblas.so : math/cblas
- libfftw3.so : math/fftw3
- libgsl.so : math/gsl
- liblapack.so : math/lapack
- libxc.so : science/libxc
- libmpich.so : net/mpich
- There are no ports dependent upon this port
Configuration Options:- ===> The following configuration options are available for jdftx-1.7.0_5:
HDF5=off: HDF-5 data format support
LIBXC=on: Use LibXC for additional exchange-correlation functionals
MPI=on: MPI (Message Passing Interface) support
OCTAVE=off: With Octave support (only for one script: dryRunToPDB)
SCALAPACK=off: Enable ScaLAPACK support
===> Use 'make config' to modify these settings
- Options name:
- science_jdftx
- USES:
- compiler:c++11-lang cmake fortran localbase:ldflags 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 |
|---|
1.7.0_5
01 Jan 2024 11:49:51
 |
Thierry Thomas (thierry) |
*/*: chase the upgrade of BLAS / LAPACK to 3.12.0
PR: 275860 |
1.7.0_4
10 Dec 2023 10:23:11
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of MPICH to 4.1.2 |
1.7.0_3
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
1.7.0_2
05 Nov 2022 14:47:18
|
Thierry Thomas (thierry) |
science/*: bump PORTREVISION in consumers of libXC |
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) |
1.7.0_1
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  ) |
1.7.0_1
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> |
1.7.0
29 Jan 2022 17:24:02
|
Yuri Victorovich (yuri) |
science/jdftx: Update 1.6.0 -> 1.7.0
Reported by: portscout |
1.6.0_2
12 Jan 2022 19:41:22
|
Tobias C. Berner (tcberner) |
math/gsl: bump portrevision of consumers after update to 2.7.1
PR: 260201 |
1.6.0_1
16 Jun 2021 19:31:27
|
Tobias C. Berner (tcberner) |
math/gsl: update to 2.7
From [1]
* What is new in gsl-2.7:
* fixed doc bug for gsl_histogram_min_bin (lhcsky at 163.com)
* fixed bug #60335 (spmatrix test failure, J. Lamb)
* fixed bug #36577
* clarified documentation on interpolation accelerators (V. Krishnan)
* fixed bug #45521 (erroneous GSL_ERROR_NULL in ode-initval2, thanks to M.
Sitte)
* fixed doc bug #59758
* fixed bug #58202 (rstat median for n=5)
* added support for native C complex number types in gsl_complex
when using a C11 compiler
* upgraded to autoconf 2.71, automake 1.16.3, libtool 2.4.6 (Only the first 15 lines of the commit message are shown above ) |
1.6.0
07 Apr 2021 08:09:01
|
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
1.6.0
06 Apr 2021 14:31:07
|
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
1.6.0
15 Jun 2020 20:29:51
 |
yuri |
science/jdftx: Update 1.5.0 -> 1.6.0
Reported by: portscout |
1.5.0_1
25 Oct 2019 23:41:34
|
tcberner |
math/gsl: update to 2.6
- math/p5-Math-GSL does not seem to have any upstream activity to make it work
with this version -> mark it broken
- this also breaks the two consumers of this port
- biology/gemma: has a conflict with cblas, and is makred broken.
PR: 241363
Exp-run by: antoine |
1.5.0
03 Aug 2019 20:12:33
|
yuri |
science/jdftx: 1.4.2-74 -> 1.5.0
Reported by: portscout |
1.4.2.74_7
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 |
1.4.2.74_6
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 |
1.4.2.74_5
30 Mar 2019 19:52:19
|
yuri |
science/jdftx: Fix OCTAVE option
PR: 236901
Reported by: tobik |
1.4.2.74_4
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 |
1.4.2.74_3
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 |
1.4.2.74_3
19 Dec 2018 20:06:22
|
yuri |
science/jdftx: fix build with GCC-based architectures
PR: 234175
Submitted by: Piotr Kubaj <pkubaj@anongoth.pl> |
1.4.2.74_3
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 |
1.4.2.74_2
20 Oct 2018 23:29:28
|
yuri |
science/libxc: Update 3.0.0 -> 4.2.3
PR: 231648
Approved by: dieterich@ogolem.org (maintainer's timeout; 27 days) |
1.4.2.74_1
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 |
1.4.2.74
01 Sep 2018 19:10:47
|
yuri |
science/jdftxL Update 1.4.2-73 -> 1.4.2-74
* The upstream implemented the 'install' target
* Add OCTAVE option for one script |
1.4.2.73
01 Sep 2018 06:30:47
|
yuri |
New port: science/jdftx: Software for joint density functional theory in
chemistry |
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