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Port details
jdftx Software for joint density functional theory in chemistry
1.6.0_1 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 1.6.0_1Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2018-09-01 06:50:02
Last Update: 2021-06-16 19:31:27
Commit Hash: 63e653a
License: GPLv3+
Description:
SVNWeb : git : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (909 items)
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  1. @ldconfig
  2. /usr/local/share/licenses/jdftx-1.6.0_1/catalog.mk
  3. /usr/local/share/licenses/jdftx-1.6.0_1/LICENSE
  4. /usr/local/share/licenses/jdftx-1.6.0_1/GPLv3+
  5. bin/jdftx
  6. bin/phonon
  7. bin/wannier
  8. include/jdftx/commands/ParamList.h
  9. include/jdftx/commands/command.h
  10. include/jdftx/commands/minimize.h
  11. include/jdftx/commands/parser.h
  12. include/jdftx/config.h
  13. include/jdftx/core/BlasExtra.h
  14. include/jdftx/core/BlasExtra_internal.h
  15. include/jdftx/core/Blip.h
  16. include/jdftx/core/Coulomb.h
  17. include/jdftx/core/CoulombIsolated.h
  18. include/jdftx/core/CoulombKernel.h
  19. include/jdftx/core/CoulombPeriodic.h
  20. include/jdftx/core/CoulombSlab.h
  21. include/jdftx/core/CoulombWire.h
  22. include/jdftx/core/Coulomb_ExchangeEval.h
  23. include/jdftx/core/Coulomb_internal.h
  24. include/jdftx/core/EnergyComponents.h
  25. include/jdftx/core/GpuKernelUtils.h
  26. include/jdftx/core/GpuUtil.h
  27. include/jdftx/core/GridInfo.h
  28. include/jdftx/core/H5io.h
  29. include/jdftx/core/LatticeUtils.h
  30. include/jdftx/core/LoopMacros.h
  31. include/jdftx/core/MPIUtil.h
  32. include/jdftx/core/ManagedMemory.h
  33. include/jdftx/core/Minimize.h
  34. include/jdftx/core/MinimizeParams.h
  35. include/jdftx/core/Minimize_lBFGS.h
  36. include/jdftx/core/Minimize_linmin.h
  37. include/jdftx/core/Operators.h
  38. include/jdftx/core/Operators_internal.h
  39. include/jdftx/core/Pulay.h
  40. include/jdftx/core/PulayParams.h
  41. include/jdftx/core/RadialFunction.h
  42. include/jdftx/core/Random.h
  43. include/jdftx/core/ScalarField.h
  44. include/jdftx/core/ScalarFieldArray.h
  45. include/jdftx/core/ScalarFieldIO.h
  46. include/jdftx/core/SphericalHarmonics.h
  47. include/jdftx/core/Spline.h
  48. include/jdftx/core/Thread.h
  49. include/jdftx/core/Units.h
  50. include/jdftx/core/Util.h
  51. include/jdftx/core/VectorField.h
  52. include/jdftx/core/WignerSeitz.h
  53. include/jdftx/core/matrix.h
  54. include/jdftx/core/matrix3.h
  55. include/jdftx/core/scalar.h
  56. include/jdftx/core/scaled.h
  57. include/jdftx/core/string.h
  58. include/jdftx/core/tensor3.h
  59. include/jdftx/core/vector3.h
  60. include/jdftx/electronic/BandDavidson.h
  61. include/jdftx/electronic/BandMinimizer.h
  62. include/jdftx/electronic/Basis.h
  63. include/jdftx/electronic/ColumnBundle.h
  64. include/jdftx/electronic/ColumnBundleOperators_internal.h
  65. include/jdftx/electronic/ColumnBundleTransform.h
  66. include/jdftx/electronic/Control.h
  67. include/jdftx/electronic/DOS.h
  68. include/jdftx/electronic/Dump.h
  69. include/jdftx/electronic/DumpBGW_internal.h
  70. include/jdftx/electronic/Dump_internal.h
  71. include/jdftx/electronic/ElecInfo.h
  72. include/jdftx/electronic/ElecMinimizer.h
  73. include/jdftx/electronic/ElecVars.h
  74. include/jdftx/electronic/ElectronScattering.h
  75. include/jdftx/electronic/Energies.h
  76. include/jdftx/electronic/Everything.h
  77. include/jdftx/electronic/ExCorr.h
  78. include/jdftx/electronic/ExCorr_OrbitalDep_GLLBsc.h
  79. include/jdftx/electronic/ExCorr_internal.h
  80. include/jdftx/electronic/ExCorr_internal_GGA.h
  81. include/jdftx/electronic/ExCorr_internal_LDA.h
  82. include/jdftx/electronic/ExCorr_internal_mGGA.h
  83. include/jdftx/electronic/ExactExchange.h
  84. include/jdftx/electronic/IonicDynamics.h
  85. include/jdftx/electronic/IonicDynamicsParams.h
  86. include/jdftx/electronic/IonInfo.h
  87. include/jdftx/electronic/IonicMinimizer.h
  88. include/jdftx/electronic/LatticeMinimizer.h
  89. include/jdftx/electronic/Polarizability.h
  90. include/jdftx/electronic/RadialSchrodinger.h
  91. include/jdftx/electronic/SCF.h
  92. include/jdftx/electronic/SCFparams.h
  93. include/jdftx/electronic/SpeciesInfo.h
  94. include/jdftx/electronic/SpeciesInfo_internal.h
  95. include/jdftx/electronic/Symmetries.h
  96. include/jdftx/electronic/TetrahedralDOS.h
  97. include/jdftx/electronic/VanDerWaals.h
  98. include/jdftx/electronic/Vibrations.h
  99. include/jdftx/electronic/symbols.h
  100. include/jdftx/fluid/ConvCoupling.h
  101. include/jdftx/fluid/ErfFMTweight.h
  102. include/jdftx/fluid/Euler.h
  103. include/jdftx/fluid/Fex.h
  104. include/jdftx/fluid/Fex_H2O_BondedVoids.h
  105. include/jdftx/fluid/Fex_H2O_FittedCorrelations.h
  106. include/jdftx/fluid/Fex_H2O_FittedCorrelations_internal.h
  107. include/jdftx/fluid/Fex_LJ.h
  108. include/jdftx/fluid/Fex_ScalarEOS.h
  109. include/jdftx/fluid/Fex_ScalarEOS_internal.h
  110. include/jdftx/fluid/FluidComponent.h
  111. include/jdftx/fluid/FluidMixture.h
  112. include/jdftx/fluid/FluidSolver.h
  113. include/jdftx/fluid/FluidSolverParams.h
  114. include/jdftx/fluid/Fmix.h
  115. include/jdftx/fluid/IdealGas.h
  116. include/jdftx/fluid/IdealGasMonoatomic.h
  117. include/jdftx/fluid/IdealGasMuEps.h
  118. include/jdftx/fluid/IdealGasPomega.h
  119. include/jdftx/fluid/IdealGasPsiAlpha.h
  120. include/jdftx/fluid/LinearPCM.h
  121. include/jdftx/fluid/MixedFMT.h
  122. include/jdftx/fluid/MixedFMT_internal.h
  123. include/jdftx/fluid/Molecule.h
  124. include/jdftx/fluid/NonlinearPCM.h
  125. include/jdftx/fluid/PCM.h
  126. include/jdftx/fluid/PCM_internal.h
  127. include/jdftx/fluid/S2quad.h
  128. include/jdftx/fluid/SO3quad.h
  129. include/jdftx/fluid/SaLSA.h
  130. include/jdftx/fluid/TranslationOperator.h
  131. include/jdftx/fluid/TranslationOperator_internal.h
  132. include/jdftx/fluid/VDWCoupling.h
  133. include/jdftx/phonon/Phonon.h
  134. include/jdftx/wannier/Wannier.h
  135. include/jdftx/wannier/WannierMinimizer.h
  136. include/jdftx/wannier/WannierMinimizerFD.h
  137. include/jdftx/wannier/WannierMinimizerRS.h
  138. lib/libjdftx.so
  139. share/jdftx/pseudopotentials/GBRV/COPYING
  140. share/jdftx/pseudopotentials/GBRV/README
  141. share/jdftx/pseudopotentials/GBRV/ag_lda.uspp
  142. share/jdftx/pseudopotentials/GBRV/ag_lda_v1.4.uspp
  143. share/jdftx/pseudopotentials/GBRV/ag_lda_v1.uspp
  144. share/jdftx/pseudopotentials/GBRV/ag_pbe.uspp
  145. share/jdftx/pseudopotentials/GBRV/ag_pbe_v1.4.uspp
  146. share/jdftx/pseudopotentials/GBRV/ag_pbe_v1.uspp
  147. share/jdftx/pseudopotentials/GBRV/ag_pbesol.uspp
  148. share/jdftx/pseudopotentials/GBRV/ag_pbesol_v1.4.uspp
  149. share/jdftx/pseudopotentials/GBRV/al_lda.uspp
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  151. share/jdftx/pseudopotentials/GBRV/al_pbe.uspp
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  153. share/jdftx/pseudopotentials/GBRV/al_pbesol.uspp
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  168. share/jdftx/pseudopotentials/GBRV/b_lda_v1.01.uspp
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  182. share/jdftx/pseudopotentials/GBRV/be_lda.uspp
  183. share/jdftx/pseudopotentials/GBRV/be_lda_v1.2.uspp
  184. share/jdftx/pseudopotentials/GBRV/be_lda_v1.4.uspp
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  186. share/jdftx/pseudopotentials/GBRV/be_pbe_v1.2.uspp
  187. share/jdftx/pseudopotentials/GBRV/be_pbe_v1.4.uspp
  188. share/jdftx/pseudopotentials/GBRV/be_pbesol.uspp
  189. share/jdftx/pseudopotentials/GBRV/be_pbesol_v1.4.uspp
  190. share/jdftx/pseudopotentials/GBRV/bi_lda.uspp
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  196. share/jdftx/pseudopotentials/GBRV/br_lda.uspp
  197. share/jdftx/pseudopotentials/GBRV/br_lda_v1.4.uspp
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  204. share/jdftx/pseudopotentials/GBRV/c_lda.uspp
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  828. share/jdftx/pseudopotentials/SG15/Se_ONCV_PBE.pulay
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  883. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE-1.0.upf
  884. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE.pulay
  885. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE.upf
  886. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.pulay
  887. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.upf
  888. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE.pulay
  889. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE.upf
  890. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.pulay
  891. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.upf
  892. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE.pulay
  893. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE.upf
  894. share/jdftx/scripts/ase/JDFTx.py
  895. share/jdftx/scripts/ase/README.txt
  896. share/jdftx/scripts/bandstructKpoints
  897. share/jdftx/scripts/binaryToText
  898. share/jdftx/scripts/calcPulay
  899. share/jdftx/scripts/createVASP
  900. share/jdftx/scripts/createXSF
  901. share/jdftx/scripts/dryRunToPDB
  902. share/jdftx/scripts/listEnergy
  903. share/jdftx/scripts/plotConvergence
  904. share/jdftx/scripts/printStackTrace
  905. share/jdftx/scripts/xyzToIonpos
  906. share/jdftx/scripts/xyzToIonposOpt
  907. @owner
  908. @group
  909. @mode
Collapse this list.
Dependency lines:
  • For RUN/BUILD depends:
    • jdftx>0:science/jdftx
  • For LIB depends:
    • libjdftx.so:science/jdftx
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
PKGNAME: jdftx
Flavors: there is no flavor information for this port.
distinfo:
Packages (timestamps in pop-ups are UTC):
jdftx
ABIlatestquarterly
FreeBSD:11:aarch641.4.2.74_11.6.0
FreeBSD:11:amd641.6.0_11.6.0_1
FreeBSD:11:armv6-1.6.0
FreeBSD:11:i386--
FreeBSD:11:mips--
FreeBSD:11:mips64--
FreeBSD:12:aarch641.4.2.74_11.6.0_1
FreeBSD:12:amd641.6.0_11.6.0_1
FreeBSD:12:armv61.4.2.74_11.6.0
FreeBSD:12:armv71.4.2.74_11.6.0
FreeBSD:12:i386--
FreeBSD:12:mips--
FreeBSD:12:mips64--
FreeBSD:12:powerpc64--
FreeBSD:13:aarch641.6.01.6.0_1
FreeBSD:13:amd641.6.0_11.6.0_1
FreeBSD:13:armv6--
FreeBSD:13:armv7--
FreeBSD:13:i386--
FreeBSD:13:mips--
FreeBSD:13:mips64--
FreeBSD:13:powerpc64-1.6.0_1
FreeBSD:14:aarch641.6.0_1-
FreeBSD:14:amd641.6.0_1-
FreeBSD:14:armv6--
FreeBSD:14:armv7--
FreeBSD:14:i386--
FreeBSD:14:mips--
FreeBSD:14:mips64--
FreeBSD:14:powerpc641.6.0-
 

Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. bash : shells/bash
  2. cmake : devel/cmake
  3. gfortran10 : lang/gcc10
  4. as : devel/binutils
Runtime dependencies:
  1. bash : shells/bash
  2. gfortran10 : lang/gcc10
Library dependencies:
  1. libblas.so : math/blas
  2. libcblas.so : math/cblas
  3. libfftw3.so : math/fftw3
  4. libgsl.so : math/gsl
  5. liblapack.so : math/lapack
  6. libxc.so : science/libxc
  7. libmpich.so : net/mpich
There are no ports dependent upon this port

Configuration Options:
Options name:

USES:

FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/shankar1729/jdftx/tar.gz/v1.6.0?dummy=/
Collapse this list.

Number of commits found: 17

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
16 Jun 2021 19:31:27
 files touched by this commit commit hash:63e653adaa7493aa98f17f9fbc834c0aed7e096e  1.6.0_1
tcberner search for other commits by this committer
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 View all of this commit message)
07 Apr 2021 08:09:01
 files touched by this commit commit hash:cf118ccf875508b9a1c570044c93cfcc82bd455c  1.6.0
mat search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
06 Apr 2021 14:31:07
 files touched by this commit commit hash:305f148f482daf30dcf728039d03d019f88344eb  1.6.0
mat search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
15 Jun 2020 20:29:51
Original commit files touched by this commit Revision:539278  1.6.0
yuri search for other commits by this committer
science/jdftx: Update 1.5.0 -> 1.6.0

Reported by:	portscout
25 Oct 2019 23:41:34
Original commit files touched by this commit Revision:515671  1.5.0_1
tcberner search for other commits by this committer
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
03 Aug 2019 20:12:33
Original commit files touched by this commit Revision:507994  1.5.0
yuri search for other commits by this committer
science/jdftx: 1.4.2-74 -> 1.5.0

Reported by:	portscout
26 Jul 2019 20:46:57
Original commit files touched by this commit Revision:507372  1.4.2.74_7
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
22 Apr 2019 13:16:34
Original commit files touched by this commit Revision:499638  1.4.2.74_6
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
30 Mar 2019 19:52:19
Original commit files touched by this commit Revision:497338  1.4.2.74_5
yuri search for other commits by this committer
science/jdftx: Fix OCTAVE option

PR:		236901
Reported by:	tobik
05 Jan 2019 22:46:54
Original commit files touched by this commit Revision:489412  1.4.2.74_4
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
25 Dec 2018 20:25:40
Original commit files touched by this commit Revision:488341  1.4.2.74_3
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
19 Dec 2018 20:06:22
Original commit files touched by this commit Revision:487813  1.4.2.74_3
yuri search for other commits by this committer
science/jdftx: fix build with GCC-based architectures

PR:		234175
Submitted by:	Piotr Kubaj <pkubaj@anongoth.pl>
12 Dec 2018 01:35:36
Original commit files touched by this commit Revision:487272  1.4.2.74_3
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
20 Oct 2018 23:29:28
Original commit files touched by this commit Revision:482633  1.4.2.74_2
yuri search for other commits by this committer
science/libxc: Update 3.0.0 -> 4.2.3

PR:		231648
Approved by:	dieterich@ogolem.org (maintainer's timeout; 27 days)
22 Sep 2018 16:36:38
Original commit files touched by this commit Revision:480395  1.4.2.74_1
yuri search for other commits by this committer
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
01 Sep 2018 19:10:47
Original commit files touched by this commit Revision:478716  1.4.2.74
yuri search for other commits by this committer
science/jdftxL Update 1.4.2-73 -> 1.4.2-74

* The upstream implemented the 'install' target
* Add OCTAVE option for one script
01 Sep 2018 06:30:47
Original commit files touched by this commit Revision:478654  1.4.2.73
yuri search for other commits by this committer
New port: science/jdftx: Software for joint density functional theory in
chemistry

Number of commits found: 17