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Port details
jdftx Software for joint density functional theory in chemistry
1.5.0_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 1.5.0Version 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: 2019-10-26 00:41:34
SVN Revision: 515671
License: GPLv3+
Description:
SVNWeb : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (905 items)
  1. @ldconfig
  2. /usr/local/share/licenses/jdftx-1.5.0_1/catalog.mk
  3. /usr/local/share/licenses/jdftx-1.5.0_1/LICENSE
  4. /usr/local/share/licenses/jdftx-1.5.0_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/Dump_internal.h
  70. include/jdftx/electronic/ElecInfo.h
  71. include/jdftx/electronic/ElecMinimizer.h
  72. include/jdftx/electronic/ElecVars.h
  73. include/jdftx/electronic/ElectronScattering.h
  74. include/jdftx/electronic/Energies.h
  75. include/jdftx/electronic/Everything.h
  76. include/jdftx/electronic/ExCorr.h
  77. include/jdftx/electronic/ExCorr_OrbitalDep_GLLBsc.h
  78. include/jdftx/electronic/ExCorr_internal.h
  79. include/jdftx/electronic/ExCorr_internal_GGA.h
  80. include/jdftx/electronic/ExCorr_internal_LDA.h
  81. include/jdftx/electronic/ExCorr_internal_mGGA.h
  82. include/jdftx/electronic/ExactExchange.h
  83. include/jdftx/electronic/IonDynamics.h
  84. include/jdftx/electronic/IonDynamicsParams.h
  85. include/jdftx/electronic/IonInfo.h
  86. include/jdftx/electronic/IonicMinimizer.h
  87. include/jdftx/electronic/LatticeMinimizer.h
  88. include/jdftx/electronic/Polarizability.h
  89. include/jdftx/electronic/RadialSchrodinger.h
  90. include/jdftx/electronic/SCF.h
  91. include/jdftx/electronic/SCFparams.h
  92. include/jdftx/electronic/SpeciesInfo.h
  93. include/jdftx/electronic/SpeciesInfo_internal.h
  94. include/jdftx/electronic/Symmetries.h
  95. include/jdftx/electronic/TetrahedralDOS.h
  96. include/jdftx/electronic/VanDerWaals.h
  97. include/jdftx/electronic/Vibrations.h
  98. include/jdftx/electronic/symbols.h
  99. include/jdftx/fluid/ConvCoupling.h
  100. include/jdftx/fluid/ErfFMTweight.h
  101. include/jdftx/fluid/Euler.h
  102. include/jdftx/fluid/Fex.h
  103. include/jdftx/fluid/Fex_H2O_BondedVoids.h
  104. include/jdftx/fluid/Fex_H2O_FittedCorrelations.h
  105. include/jdftx/fluid/Fex_H2O_FittedCorrelations_internal.h
  106. include/jdftx/fluid/Fex_LJ.h
  107. include/jdftx/fluid/Fex_ScalarEOS.h
  108. include/jdftx/fluid/Fex_ScalarEOS_internal.h
  109. include/jdftx/fluid/FluidComponent.h
  110. include/jdftx/fluid/FluidMixture.h
  111. include/jdftx/fluid/FluidSolver.h
  112. include/jdftx/fluid/FluidSolverParams.h
  113. include/jdftx/fluid/Fmix.h
  114. include/jdftx/fluid/IdealGas.h
  115. include/jdftx/fluid/IdealGasMonoatomic.h
  116. include/jdftx/fluid/IdealGasMuEps.h
  117. include/jdftx/fluid/IdealGasPomega.h
  118. include/jdftx/fluid/IdealGasPsiAlpha.h
  119. include/jdftx/fluid/LinearPCM.h
  120. include/jdftx/fluid/MixedFMT.h
  121. include/jdftx/fluid/MixedFMT_internal.h
  122. include/jdftx/fluid/Molecule.h
  123. include/jdftx/fluid/NonlinearPCM.h
  124. include/jdftx/fluid/PCM.h
  125. include/jdftx/fluid/PCM_internal.h
  126. include/jdftx/fluid/S2quad.h
  127. include/jdftx/fluid/SO3quad.h
  128. include/jdftx/fluid/SaLSA.h
  129. include/jdftx/fluid/TranslationOperator.h
  130. include/jdftx/fluid/TranslationOperator_internal.h
  131. include/jdftx/fluid/VDWCoupling.h
  132. include/jdftx/phonon/Phonon.h
  133. include/jdftx/wannier/Wannier.h
  134. include/jdftx/wannier/WannierMinimizer.h
  135. include/jdftx/wannier/WannierMinimizerFD.h
  136. include/jdftx/wannier/WannierMinimizerRS.h
  137. lib/libjdftx.so
  138. share/jdftx/pseudopotentials/GBRV/COPYING
  139. share/jdftx/pseudopotentials/GBRV/README
  140. share/jdftx/pseudopotentials/GBRV/ag_lda.uspp
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  203. share/jdftx/pseudopotentials/GBRV/c_lda.uspp
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  881. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE-1.0.pulay
  882. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE-1.0.upf
  883. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE.pulay
  884. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE.upf
  885. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.pulay
  886. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.upf
  887. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE.pulay
  888. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE.upf
  889. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.pulay
  890. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.upf
  891. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE.pulay
  892. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE.upf
  893. share/jdftx/scripts/ase/JDFTx.py
  894. share/jdftx/scripts/ase/README.txt
  895. share/jdftx/scripts/bandstructKpoints
  896. share/jdftx/scripts/binaryToText
  897. share/jdftx/scripts/calcPulay
  898. share/jdftx/scripts/createVASP
  899. share/jdftx/scripts/createXSF
  900. share/jdftx/scripts/dryRunToPDB
  901. share/jdftx/scripts/listEnergy
  902. share/jdftx/scripts/plotConvergence
  903. share/jdftx/scripts/printStackTrace
  904. share/jdftx/scripts/xyzToIonpos
  905. share/jdftx/scripts/xyzToIonposOpt
Collapse this list.
Dependency lines:
  • jdftx>0:science/jdftx
To install the port: cd /usr/ports/science/jdftx/ && make install clean
To add the package: pkg install jdftx
PKGNAME: jdftx
Flavors: there is no flavor information for this port.
distinfo:

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. gfortran9 : lang/gcc9
  4. as : devel/binutils
Runtime dependencies:
  1. bash : shells/bash
  2. gfortran9 : lang/gcc9
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

USES:

Master Sites:
  1. https://codeload.github.com/shankar1729/jdftx/tar.gz/v1.5.0?dummy=/

Number of commits found: 13

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
25 Oct 2019 23:41:34
Original commit files touched by this commit  1.5.0_1
Revision:515671
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  1.5.0
Revision:507994
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  1.4.2.74_7
Revision:507372
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  1.4.2.74_6
Revision:499638
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  1.4.2.74_5
Revision:497338
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  1.4.2.74_4
Revision:489412
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  1.4.2.74_3
Revision:488341
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  1.4.2.74_3
Revision:487813
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  1.4.2.74_3
Revision:487272
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  1.4.2.74_2
Revision:482633
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  1.4.2.74_1
Revision:480395
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  1.4.2.74
Revision:478716
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  1.4.2.73
Revision:478654
yuri search for other commits by this committer
New port: science/jdftx: Software for joint density functional theory in
chemistry

Number of commits found: 13

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