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Port details on branch 2022Q3
jdftx Software for joint density functional theory in chemistry
1.7.0_5 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 1.7.0_4Version 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: 2024-01-01 11:49:51
Commit Hash: f2489ab
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.
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 (914 items)
Collapse this list.
  1. @ldconfig
  2. /usr/local/share/licenses/jdftx-1.7.0_5/catalog.mk
  3. /usr/local/share/licenses/jdftx-1.7.0_5/LICENSE
  4. /usr/local/share/licenses/jdftx-1.7.0_5/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/VanDerWaalsD2.h
  99. include/jdftx/electronic/VanDerWaalsD3.h
  100. include/jdftx/electronic/VanDerWaalsD3_data.h
  101. include/jdftx/electronic/VanDerWaalsD3_data_C6.h
  102. include/jdftx/electronic/Vibrations.h
  103. include/jdftx/electronic/symbols.h
  104. include/jdftx/fluid/ConvCoupling.h
  105. include/jdftx/fluid/ErfFMTweight.h
  106. include/jdftx/fluid/Euler.h
  107. include/jdftx/fluid/Fex.h
  108. include/jdftx/fluid/Fex_H2O_BondedVoids.h
  109. include/jdftx/fluid/Fex_H2O_FittedCorrelations.h
  110. include/jdftx/fluid/Fex_H2O_FittedCorrelations_internal.h
  111. include/jdftx/fluid/Fex_LJ.h
  112. include/jdftx/fluid/Fex_ScalarEOS.h
  113. include/jdftx/fluid/Fex_ScalarEOS_internal.h
  114. include/jdftx/fluid/FluidComponent.h
  115. include/jdftx/fluid/FluidMixture.h
  116. include/jdftx/fluid/FluidSolver.h
  117. include/jdftx/fluid/FluidSolverParams.h
  118. include/jdftx/fluid/Fmix.h
  119. include/jdftx/fluid/IdealGas.h
  120. include/jdftx/fluid/IdealGasMonoatomic.h
  121. include/jdftx/fluid/IdealGasMuEps.h
  122. include/jdftx/fluid/IdealGasPomega.h
  123. include/jdftx/fluid/IdealGasPsiAlpha.h
  124. include/jdftx/fluid/LinearPCM.h
  125. include/jdftx/fluid/MixedFMT.h
  126. include/jdftx/fluid/MixedFMT_internal.h
  127. include/jdftx/fluid/Molecule.h
  128. include/jdftx/fluid/NonlinearPCM.h
  129. include/jdftx/fluid/PCM.h
  130. include/jdftx/fluid/PCM_internal.h
  131. include/jdftx/fluid/S2quad.h
  132. include/jdftx/fluid/SO3quad.h
  133. include/jdftx/fluid/SaLSA.h
  134. include/jdftx/fluid/TranslationOperator.h
  135. include/jdftx/fluid/TranslationOperator_internal.h
  136. include/jdftx/fluid/VDWCoupling.h
  137. include/jdftx/phonon/Phonon.h
  138. include/jdftx/wannier/DefectSupercell.h
  139. include/jdftx/wannier/Wannier.h
  140. include/jdftx/wannier/WannierMinimizer.h
  141. include/jdftx/wannier/WannierMinimizerFD.h
  142. include/jdftx/wannier/WannierMinimizerRS.h
  143. lib/libjdftx.so
  144. share/jdftx/pseudopotentials/GBRV/COPYING
  145. share/jdftx/pseudopotentials/GBRV/README
  146. share/jdftx/pseudopotentials/GBRV/ag_lda.uspp
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  871. share/jdftx/pseudopotentials/SG15/Tl_ONCV_PBE.pulay
  872. share/jdftx/pseudopotentials/SG15/Tl_ONCV_PBE.upf
  873. share/jdftx/pseudopotentials/SG15/V_ONCV_PBE-1.0.pulay
  874. share/jdftx/pseudopotentials/SG15/V_ONCV_PBE-1.0.upf
  875. share/jdftx/pseudopotentials/SG15/V_ONCV_PBE.pulay
  876. share/jdftx/pseudopotentials/SG15/V_ONCV_PBE.upf
  877. share/jdftx/pseudopotentials/SG15/W_ONCV_PBE-1.0.pulay
  878. share/jdftx/pseudopotentials/SG15/W_ONCV_PBE-1.0.upf
  879. share/jdftx/pseudopotentials/SG15/W_ONCV_PBE.pulay
  880. share/jdftx/pseudopotentials/SG15/W_ONCV_PBE.upf
  881. share/jdftx/pseudopotentials/SG15/Xe_ONCV_PBE-1.0.pulay
  882. share/jdftx/pseudopotentials/SG15/Xe_ONCV_PBE-1.0.upf
  883. share/jdftx/pseudopotentials/SG15/Xe_ONCV_PBE-1.1.pulay
  884. share/jdftx/pseudopotentials/SG15/Xe_ONCV_PBE-1.1.upf
  885. share/jdftx/pseudopotentials/SG15/Xe_ONCV_PBE.pulay
  886. share/jdftx/pseudopotentials/SG15/Xe_ONCV_PBE.upf
  887. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE-1.0.pulay
  888. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE-1.0.upf
  889. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE.pulay
  890. share/jdftx/pseudopotentials/SG15/Y_ONCV_PBE.upf
  891. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.pulay
  892. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.upf
  893. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE.pulay
  894. share/jdftx/pseudopotentials/SG15/Zn_ONCV_PBE.upf
  895. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.pulay
  896. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.upf
  897. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE.pulay
  898. share/jdftx/pseudopotentials/SG15/Zr_ONCV_PBE.upf
  899. share/jdftx/scripts/ase/JDFTx.py
  900. share/jdftx/scripts/ase/README.txt
  901. share/jdftx/scripts/bandstructKpoints
  902. share/jdftx/scripts/binaryToText
  903. share/jdftx/scripts/calcPulay
  904. share/jdftx/scripts/createVASP
  905. share/jdftx/scripts/createXSF
  906. share/jdftx/scripts/dryRunToPDB
  907. share/jdftx/scripts/listEnergy
  908. share/jdftx/scripts/plotConvergence
  909. share/jdftx/scripts/printStackTrace
  910. share/jdftx/scripts/xyzToIonpos
  911. share/jdftx/scripts/xyzToIonposOpt
  912. @owner
  913. @group
  914. @mode
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Dependency lines:
  • jdftx>0: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
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):
jdftx
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest-1.7.0_5------
FreeBSD:13:quarterly-1.7.0_5------
FreeBSD:14:latest-1.7.0_5------
FreeBSD:14:quarterly-1.7.0_5------
FreeBSD:15:latest-1.7.0_5n/a-n/a---
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. bash : shells/bash
  2. cmake : devel/cmake-core
  3. gfortran12 : lang/gcc12
  4. as : devel/binutils
Test dependencies:
  1. bash : shells/bash
Runtime dependencies:
  1. bash : shells/bash
  2. gfortran12 : lang/gcc12
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:
===> 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:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/shankar1729/jdftx/tar.gz/v1.7.0?dummy=/
Collapse this list.

There are no commits on branch 2022Q3 for this port