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science/ncrystal: New port: Library for thermal neutron transport in …
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…crystals and other materials
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yurivict committed Nov 8, 2023
1 parent 8fe4158 commit 88fff07
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1 change: 1 addition & 0 deletions science/Makefile
Expand Up @@ -204,6 +204,7 @@
SUBDIR += multiwfn
SUBDIR += mutationpp
SUBDIR += namd
SUBDIR += ncrystal
SUBDIR += nest
SUBDIR += netcdf
SUBDIR += netcdf-cxx
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26 changes: 26 additions & 0 deletions science/ncrystal/Makefile
@@ -0,0 +1,26 @@
PORTNAME= ncrystal
DISTVERSIONPREFIX= v
DISTVERSION= 3.7.1
CATEGORIES= science # physics

MAINTAINER= yuri@FreeBSD.org
COMMENT= Library for thermal neutron transport in crystals and other materials
WWW= https://mctools.github.io/ncrystal/

LICENSE= APACHE20
LICENSE_FILE= ${WRKSRC}/LICENSE

USES= cmake python shebangfix
USE_LDCONFIG= yes

USE_GITHUB= yes
GH_ACCOUNT= mctools

SHEBANG_FILES= scripts/* \
cmake/ncrystal-config.in \
ncrystal_mcstas/ncrystal_preparemcstasdir

post-install: # workaround for https://github.com/mctools/ncrystal/issues/150
@${RM} ${STAGEDIR}${PREFIX}/*.sh

.include <bsd.port.mk>
3 changes: 3 additions & 0 deletions science/ncrystal/distinfo
@@ -0,0 +1,3 @@
TIMESTAMP = 1699390662
SHA256 (mctools-ncrystal-v3.7.1_GH0.tar.gz) = ce523dd3aca1d0fd1989cd4d48cc3e2ce90590c47e219e2f2394677c63a87076
SIZE (mctools-ncrystal-v3.7.1_GH0.tar.gz) = 1839587
7 changes: 7 additions & 0 deletions science/ncrystal/pkg-descr
@@ -0,0 +1,7 @@
NCrystal is a library and associated tools which enables calculations for
Monte Carlo simulations of thermal neutrons in crystals and other materials,
supporting a range of physics including both coherent, incoherent, elastic and
inelastic scatterings in a wide range of materials, including crystal powders,
mosaic single crystals, layered single crystals, amorphous solids, liquids, and
gasses. Multiphase materials or isotopically enriched materials are supported as
well, and the framework furthermore supports phase-contrast (SANS) physics.
272 changes: 272 additions & 0 deletions science/ncrystal/pkg-plist
@@ -0,0 +1,272 @@
bin/ncrystal-config
bin/ncrystal_cif2ncmat
bin/ncrystal_endf2ncmat
bin/ncrystal_hfg2ncmat
bin/ncrystal_inspectfile
bin/ncrystal_ncmat2cpp
bin/ncrystal_ncmat2hkl
bin/ncrystal_onlinedb2ncmat
bin/ncrystal_preparemcstasdir
bin/ncrystal_vdos2ncmat
bin/ncrystal_verifyatompos
bin/nctool
include/NCrystal/NCAtomData.hh
include/NCrystal/NCCompositionUtils.hh
include/NCrystal/NCDataSources.hh
include/NCrystal/NCDefs.hh
include/NCrystal/NCDump.hh
include/NCrystal/NCException.hh
include/NCrystal/NCFact.hh
include/NCrystal/NCFactImpl.hh
include/NCrystal/NCFactRequests.hh
include/NCrystal/NCFactTypes.hh
include/NCrystal/NCFmt.hh
include/NCrystal/NCImmutBuf.hh
include/NCrystal/NCInfo.hh
include/NCrystal/NCInfoBuilder.hh
include/NCrystal/NCInfoTypes.hh
include/NCrystal/NCLoadNCMAT.hh
include/NCrystal/NCMatCfg.hh
include/NCrystal/NCMem.hh
include/NCrystal/NCNCMATData.hh
include/NCrystal/NCParseNCMAT.hh
include/NCrystal/NCPluginBoilerplate.hh
include/NCrystal/NCPluginMgmt.hh
include/NCrystal/NCProc.hh
include/NCrystal/NCProcImpl.hh
include/NCrystal/NCRNG.hh
include/NCrystal/NCSABData.hh
include/NCrystal/NCSCOrientation.hh
include/NCrystal/NCSmallVector.hh
include/NCrystal/NCTextData.hh
include/NCrystal/NCTypes.hh
include/NCrystal/NCVariant.hh
include/NCrystal/NCVersion.hh
include/NCrystal/NCrystal.hh
include/NCrystal/internal/NCAbsOOV.hh
include/NCrystal/internal/NCAtomDB.hh
include/NCrystal/internal/NCAtomDBExtender.hh
include/NCrystal/internal/NCAtomUtils.hh
include/NCrystal/internal/NCBkgdExtCurve.hh
include/NCrystal/internal/NCCfgManip.hh
include/NCrystal/internal/NCCfgTypes.hh
include/NCrystal/internal/NCCfgVars.hh
include/NCrystal/internal/NCDebyeMSD.hh
include/NCrystal/internal/NCDynInfoUtils.hh
include/NCrystal/internal/NCDynLoader.hh
include/NCrystal/internal/NCElIncScatter.hh
include/NCrystal/internal/NCElIncXS.hh
include/NCrystal/internal/NCEqRefl.hh
include/NCrystal/internal/NCFactoryUtils.hh
include/NCrystal/internal/NCFastConvolve.hh
include/NCrystal/internal/NCFileUtils.hh
include/NCrystal/internal/NCFillHKL.hh
include/NCrystal/internal/NCFreeGas.hh
include/NCrystal/internal/NCFreeGasUtils.hh
include/NCrystal/internal/NCGasMixUtils.hh
include/NCrystal/internal/NCGaussMos.hh
include/NCrystal/internal/NCGaussOnSphere.hh
include/NCrystal/internal/NCIofQHelper.hh
include/NCrystal/internal/NCIter.hh
include/NCrystal/internal/NCKinUtils.hh
include/NCrystal/internal/NCLCBragg.hh
include/NCrystal/internal/NCLCRefModels.hh
include/NCrystal/internal/NCLCUtils.hh
include/NCrystal/internal/NCLatticeUtils.hh
include/NCrystal/internal/NCMath.hh
include/NCrystal/internal/NCMatrix.hh
include/NCrystal/internal/NCOrientUtils.hh
include/NCrystal/internal/NCPCBragg.hh
include/NCrystal/internal/NCPlaneProvider.hh
include/NCrystal/internal/NCPointwiseDist.hh
include/NCrystal/internal/NCRandUtils.hh
include/NCrystal/internal/NCRomberg.hh
include/NCrystal/internal/NCRotMatrix.hh
include/NCrystal/internal/NCSABEval.hh
include/NCrystal/internal/NCSABExtender.hh
include/NCrystal/internal/NCSABFactory.hh
include/NCrystal/internal/NCSABIntegrator.hh
include/NCrystal/internal/NCSABSampler.hh
include/NCrystal/internal/NCSABSamplerModels.hh
include/NCrystal/internal/NCSABScatter.hh
include/NCrystal/internal/NCSABScatterHelper.hh
include/NCrystal/internal/NCSABUCN.hh
include/NCrystal/internal/NCSABUtils.hh
include/NCrystal/internal/NCSABXSProvider.hh
include/NCrystal/internal/NCSANSSphScat.hh
include/NCrystal/internal/NCSANSUtils.hh
include/NCrystal/internal/NCSCBragg.hh
include/NCrystal/internal/NCScatKnlData.hh
include/NCrystal/internal/NCSpan.hh
include/NCrystal/internal/NCSpline.hh
include/NCrystal/internal/NCStrView.hh
include/NCrystal/internal/NCString.hh
include/NCrystal/internal/NCVDOSEval.hh
include/NCrystal/internal/NCVDOSGn.hh
include/NCrystal/internal/NCVDOSToScatKnl.hh
include/NCrystal/internal/NCVector.hh
include/NCrystal/ncapi.h
include/NCrystal/ncrystal.h
lib/cmake/NCrystal/NCrystalConfig.cmake
lib/cmake/NCrystal/NCrystalConfigVersion.cmake
lib/cmake/NCrystal/NCrystalTargets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/NCrystal/NCrystalTargets.cmake
lib/libNCrystal.so
share/NCrystal/data/AcrylicGlass_C5O2H8.ncmat
share/NCrystal/data/AgBr_sg225_SilverBromide.ncmat
share/NCrystal/data/Ag_sg225.ncmat
share/NCrystal/data/Al2O3_sg167_Corundum.ncmat
share/NCrystal/data/Al4C3_sg166_AluminiumCarbide.ncmat
share/NCrystal/data/AlN_sg186_AluminumNitride.ncmat
share/NCrystal/data/Al_sg225.ncmat
share/NCrystal/data/Ar_Gas_STP.ncmat
share/NCrystal/data/Au_sg225.ncmat
share/NCrystal/data/BaF2_sg225_BariumFluoride.ncmat
share/NCrystal/data/BaO_sg225_BariumOxide.ncmat
share/NCrystal/data/Ba_sg229.ncmat
share/NCrystal/data/Be3N2_sg206_BerylliumNitride.ncmat
share/NCrystal/data/BeF2_sg152_Beryllium_Fluoride.ncmat
share/NCrystal/data/BeO_sg186.ncmat
share/NCrystal/data/Be_sg194.ncmat
share/NCrystal/data/Bi_sg166.ncmat
share/NCrystal/data/C_sg194_pyrolytic_graphite.ncmat
share/NCrystal/data/C_sg227_Diamond.ncmat
share/NCrystal/data/CaCO3_sg62_Aragonite.ncmat
share/NCrystal/data/CaF2_sg225_CalciumFlouride.ncmat
share/NCrystal/data/CaH2_sg62_CalciumHydride.ncmat
share/NCrystal/data/CaO2H2_sg164_CalciumHydroxide.ncmat
share/NCrystal/data/CaO_sg225_CalciumOxide.ncmat
share/NCrystal/data/CaSiO3_sg2_Wollastonite.ncmat
share/NCrystal/data/Ca_sg225.ncmat
share/NCrystal/data/Ca_sg229_Calcium-gamma.ncmat
share/NCrystal/data/CeO2_sg225_CeriumOxide.ncmat
share/NCrystal/data/Cr_sg229.ncmat
share/NCrystal/data/Cu2O_sg224_Cuprite.ncmat
share/NCrystal/data/Cu_sg225.ncmat
share/NCrystal/data/Dy2O3_sg206_DysprosiumOxide.ncmat
share/NCrystal/data/Epoxy_Araldite506_C18H20O3.ncmat
share/NCrystal/data/Fe_sg225_Iron-gamma.ncmat
share/NCrystal/data/Fe_sg229_Iron-alpha.ncmat
share/NCrystal/data/GaN_sg186_GalliumNitride.ncmat
share/NCrystal/data/GaSe_sg194_GalliumSelenide.ncmat
share/NCrystal/data/Ge3Bi4O12_sg220_BismuthGermanate.ncmat
share/NCrystal/data/Ge_sg227.ncmat
share/NCrystal/data/He_Gas_STP.ncmat
share/NCrystal/data/HfO2_sg14_HafniumOxide.ncmat
share/NCrystal/data/Ho2O3_sg206_HolmiumOxide.ncmat
share/NCrystal/data/KBr_sg225_PotassiumBromide.ncmat
share/NCrystal/data/KF_sg225_PotassiumFlouride.ncmat
share/NCrystal/data/KOH_sg4_PotassiumHydroxide.ncmat
share/NCrystal/data/K_sg229.ncmat
share/NCrystal/data/Kapton_C22H10N2O5.ncmat
share/NCrystal/data/Kr_Gas_STP.ncmat
share/NCrystal/data/LaBr3_sg176_LanthanumBromide.ncmat
share/NCrystal/data/Li2O_sg225_LithiumOxide.ncmat
share/NCrystal/data/Li3N_sg191_LithiumNitride.ncmat
share/NCrystal/data/LiF_sg225_LithiumFlouride.ncmat
share/NCrystal/data/LiH_sg225_LithiumHydride.ncmat
share/NCrystal/data/LiquidHeavyWaterD2O_T293.6K.ncmat
share/NCrystal/data/LiquidWaterH2O_T293.6K.ncmat
share/NCrystal/data/Lu2O3_sg206_LutetiumOxide.ncmat
share/NCrystal/data/Lu2SiO5_sg15.ncmat
share/NCrystal/data/Mg2SiO4_sg62_MagnesiumSilicate.ncmat
share/NCrystal/data/MgAl2O4_sg227_MAS.ncmat
share/NCrystal/data/MgCO3_sg167_MagnesiumCarbonate.ncmat
share/NCrystal/data/MgD2_sg136_MagnesiumDeuteride.ncmat
share/NCrystal/data/MgF2_sg136_MagnesiumFlouride.ncmat
share/NCrystal/data/MgH2_sg136_MagnesiumHydride.ncmat
share/NCrystal/data/MgO2H2_sg164_MagnesiumHydroxide.ncmat
share/NCrystal/data/MgO_sg225_Periclase.ncmat
share/NCrystal/data/Mg_sg194.ncmat
share/NCrystal/data/Mo_sg229.ncmat
share/NCrystal/data/Na4Si3Al3O12Cl_sg218_Sodalite.ncmat
share/NCrystal/data/NaBr_sg225_SodiumBromide.ncmat
share/NCrystal/data/NaCl_sg225_SodiumChloride.ncmat
share/NCrystal/data/NaF_sg225_SodiumFlouride.ncmat
share/NCrystal/data/NaI_sg225_SodiumIodide.ncmat
share/NCrystal/data/Na_sg229.ncmat
share/NCrystal/data/Nb_sg229.ncmat
share/NCrystal/data/Ne_Gas_STP.ncmat
share/NCrystal/data/Ni_sg225.ncmat
share/NCrystal/data/Nylon11_C11H21NO.ncmat
share/NCrystal/data/Nylon12_C12H23NO.ncmat
share/NCrystal/data/Nylon610_C16H30N2O2.ncmat
share/NCrystal/data/Nylon66or6_C12H22N2O2.ncmat
share/NCrystal/data/PEEK_C19H12O3.ncmat
share/NCrystal/data/PVC_C2H3Cl.ncmat
share/NCrystal/data/PbF2-beta_sg225_BetaLeadFlouride.ncmat
share/NCrystal/data/PbO-alpha_sg129_Litharge.ncmat
share/NCrystal/data/PbO-beta_sg57_Massicot.ncmat
share/NCrystal/data/PbS_sg225_LeadSulfide.ncmat
share/NCrystal/data/Pb_sg225.ncmat
share/NCrystal/data/Pd_sg225.ncmat
share/NCrystal/data/Polycarbonate_C16O3H14.ncmat
share/NCrystal/data/Polyester_C10H8O4.ncmat
share/NCrystal/data/Polyethylene_CH2.ncmat
share/NCrystal/data/Polylactide_C3H4O2.ncmat
share/NCrystal/data/Polypropylene_C3H6.ncmat
share/NCrystal/data/Polystyrene_C8H8.ncmat
share/NCrystal/data/Pt_sg225.ncmat
share/NCrystal/data/Rb_sg229.ncmat
share/NCrystal/data/Rubber_C5H8.ncmat
share/NCrystal/data/Sc_sg194.ncmat
share/NCrystal/data/SiC-beta_sg216_BetaSiliconCarbide.ncmat
share/NCrystal/data/SiO2-alpha_sg154_AlphaQuartz.ncmat
share/NCrystal/data/SiO2-beta_sg180_BetaQuartz.ncmat
share/NCrystal/data/Si_sg227.ncmat
share/NCrystal/data/Sn_sg141.ncmat
share/NCrystal/data/SrF2_sg225_StrontiumFluoride.ncmat
share/NCrystal/data/SrH2_sg62_StrontiumHydride.ncmat
share/NCrystal/data/Sr_sg225.ncmat
share/NCrystal/data/Th3N4_sg166_ThoriumNitride.ncmat
share/NCrystal/data/ThO2_sg225_ThoriumDioxide.ncmat
share/NCrystal/data/Th_sg225.ncmat
share/NCrystal/data/TiO2_sg136_Rutile.ncmat
share/NCrystal/data/TiO2_sg141_Anatase.ncmat
share/NCrystal/data/Ti_sg194.ncmat
share/NCrystal/data/TlBr_sg221_ThaliumBromide.ncmat
share/NCrystal/data/Tm2O3_sg206_ThuliumOxide.ncmat
share/NCrystal/data/UF6_sg62_UraniumHexaflouride.ncmat
share/NCrystal/data/UO2_sg225_UraniumDioxide.ncmat
share/NCrystal/data/V_sg229.ncmat
share/NCrystal/data/W_sg229.ncmat
share/NCrystal/data/Xe_Gas_STP.ncmat
share/NCrystal/data/Y2O3_sg206_Yttrium_Oxide.ncmat
share/NCrystal/data/Y2SiO5_sg15_YSO.ncmat
share/NCrystal/data/Y3Al5O12_sg230_YAG.ncmat
share/NCrystal/data/Y_sg194.ncmat
share/NCrystal/data/ZnF2_sg136_ZincFlouride.ncmat
share/NCrystal/data/ZnO_sg186_ZincOxide.ncmat
share/NCrystal/data/ZnS_sg216_Sphalerite.ncmat
share/NCrystal/data/Zn_sg194.ncmat
share/NCrystal/data/ZrF4-beta_sg84.ncmat
share/NCrystal/data/ZrO2_sg137_Zirconia.ncmat
share/NCrystal/data/ZrO2_sg14_Zirconia.ncmat
share/NCrystal/data/Zr_sg194.ncmat
share/NCrystal/data/void.ncmat
share/NCrystal/mcstas/NCrystal_sample.comp
share/NCrystal/python/NCrystal/__init__.py
share/NCrystal/python/NCrystal/_chooks.py
share/NCrystal/python/NCrystal/_common.py
share/NCrystal/python/NCrystal/_coreimpl.py
share/NCrystal/python/NCrystal/_miscimpl.py
share/NCrystal/python/NCrystal/_nclibpath.py
share/NCrystal/python/NCrystal/_ncmatimpl.py
share/NCrystal/python/NCrystal/_numpy.py
share/NCrystal/python/NCrystal/_testimpl.py
share/NCrystal/python/NCrystal/api.py
share/NCrystal/python/NCrystal/atomdata.py
share/NCrystal/python/NCrystal/cfgstr.py
share/NCrystal/python/NCrystal/cifutils.py
share/NCrystal/python/NCrystal/constants.py
share/NCrystal/python/NCrystal/core.py
share/NCrystal/python/NCrystal/datasrc.py
share/NCrystal/python/NCrystal/exceptions.py
share/NCrystal/python/NCrystal/mcstasutils.py
share/NCrystal/python/NCrystal/misc.py
share/NCrystal/python/NCrystal/ncmat.py
share/NCrystal/python/NCrystal/obsolete.py
share/NCrystal/python/NCrystal/plot.py
share/NCrystal/python/NCrystal/plugins.py
share/NCrystal/python/NCrystal/test.py
share/NCrystal/python/NCrystal/vdos.py

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