diff --git a/science/Makefile b/science/Makefile index c36eec805b91..78747dccd980 100644 --- a/science/Makefile +++ b/science/Makefile @@ -1,474 +1,475 @@ COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += ChipmunkPhysics SUBDIR += InsightToolkit SUBDIR += PETSc SUBDIR += R-cran-DCluster SUBDIR += R-cran-Epi SUBDIR += R-cran-FAdist SUBDIR += R-cran-bayesm SUBDIR += R-cran-cmprsk SUBDIR += R-cran-e1071 SUBDIR += R-cran-eco SUBDIR += R-cran-epicalc SUBDIR += R-cran-etm SUBDIR += R-cran-fastICA SUBDIR += R-cran-kernlab SUBDIR += R-cran-ks SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 SUBDIR += abinit SUBDIR += afni SUBDIR += agrum SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += apbs SUBDIR += ascent SUBDIR += atompaw SUBDIR += avogadro2 SUBDIR += avogadrolibs SUBDIR += axom SUBDIR += bagel SUBDIR += bddsolve SUBDIR += berkeleygw SUBDIR += bodr SUBDIR += buddy SUBDIR += cantera SUBDIR += cardioid SUBDIR += cdcl SUBDIR += cdf SUBDIR += cdk SUBDIR += cdo SUBDIR += cgnslib SUBDIR += cgribex SUBDIR += checkmol SUBDIR += chemical-mime-data SUBDIR += chemicalfun SUBDIR += chemps2 SUBDIR += chemtool SUBDIR += chemtool-devel SUBDIR += chimes-calculator SUBDIR += chrono SUBDIR += cif-tools SUBDIR += clhep SUBDIR += clipper SUBDIR += code_saturne SUBDIR += colt SUBDIR += conduit SUBDIR += coordgenlibs SUBDIR += cp2k SUBDIR += cp2k-data SUBDIR += crf++ SUBDIR += csvtk SUBDIR += dakota SUBDIR += dalton SUBDIR += dcl SUBDIR += devisor SUBDIR += dftbplus SUBDIR += dftd4 SUBDIR += dimod SUBDIR += dirac SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += drawxtl SUBDIR += dssp SUBDIR += dvc SUBDIR += dwave-preprocessing SUBDIR += dynare SUBDIR += eccodes SUBDIR += elk SUBDIR += elmerfem SUBDIR += epte SUBDIR += erd SUBDIR += ergo SUBDIR += erkale SUBDIR += erkale-pseudopotentials SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fastjet SUBDIR += fisicalab SUBDIR += fleur SUBDIR += frontistr SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += gabedit SUBDIR += gamess-us SUBDIR += gbtolib SUBDIR += gchemutils SUBDIR += gdma SUBDIR += gemmi SUBDIR += getdp SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage SUBDIR += gpaw-setups SUBDIR += gramps SUBDIR += grib_api SUBDIR += gromacs SUBDIR += gsmc SUBDIR += gtamsanalyzer SUBDIR += h5utils SUBDIR += h5z-zfp SUBDIR += harminv SUBDIR += hdf SUBDIR += hdf5 SUBDIR += hdf5-110 SUBDIR += hdf5-18 SUBDIR += healpix SUBDIR += helfem SUBDIR += hepmc3 SUBDIR += highfive SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jmol SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kim-api SUBDIR += kplib SUBDIR += kst2 SUBDIR += lammps SUBDIR += lamprop SUBDIR += latte SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcifpp SUBDIR += libcint SUBDIR += libctl SUBDIR += libecpint SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libgetar SUBDIR += libghemical SUBDIR += libgridxc SUBDIR += libint SUBDIR += libint2 SUBDIR += libkml SUBDIR += liblinear SUBDIR += libmbd SUBDIR += libmsym SUBDIR += libnegf SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libtensorflow1 SUBDIR += libvdwxc SUBDIR += libxc SUBDIR += liggghts SUBDIR += linux-zotero SUBDIR += luscus SUBDIR += madness SUBDIR += maeparser SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mctc-lib SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix SUBDIR += medit SUBDIR += meep SUBDIR += mercantile SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mmtf-cpp SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molscript SUBDIR += molsketch SUBDIR += mopac SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += mstore SUBDIR += multicharge SUBDIR += multiwfn SUBDIR += namd SUBDIR += nest SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nlcglib SUBDIR += nwchem SUBDIR += nwchem-data + SUBDIR += ocean SUBDIR += octopus SUBDIR += openbabel SUBDIR += openems SUBDIR += openkim-models SUBDIR += openmc SUBDIR += openmolcas SUBDIR += openmx SUBDIR += opensim-core SUBDIR += opensph SUBDIR += opsin SUBDIR += orthanc SUBDIR += orthanc-dicomweb SUBDIR += orthanc-mysql SUBDIR += orthanc-postgresql SUBDIR += orthanc-webviewer SUBDIR += p5-Algorithm-SVMLight SUBDIR += p5-Chemistry-3DBuilder SUBDIR += p5-Chemistry-Bond-Find SUBDIR += p5-Chemistry-Canonicalize SUBDIR += p5-Chemistry-Elements SUBDIR += p5-Chemistry-File-MDLMol SUBDIR += p5-Chemistry-File-Mopac SUBDIR += p5-Chemistry-File-PDB SUBDIR += p5-Chemistry-File-SLN SUBDIR += p5-Chemistry-File-SMARTS SUBDIR += p5-Chemistry-File-SMILES SUBDIR += p5-Chemistry-File-VRML SUBDIR += p5-Chemistry-File-XYZ SUBDIR += p5-Chemistry-FormulaPattern SUBDIR += p5-Chemistry-InternalCoords SUBDIR += p5-Chemistry-Isotope SUBDIR += p5-Chemistry-MacroMol SUBDIR += p5-Chemistry-MidasPattern SUBDIR += p5-Chemistry-Mok SUBDIR += p5-Chemistry-Mol SUBDIR += p5-Chemistry-Pattern SUBDIR += p5-Chemistry-Reaction SUBDIR += p5-Chemistry-Ring SUBDIR += p5-Geo-BUFR SUBDIR += p5-Geo-Coordinates-Converter SUBDIR += p5-Geo-Coordinates-Converter-iArea SUBDIR += p5-Geo-WebService-Elevation-USGS SUBDIR += p5-Mcstas-Tools SUBDIR += p5-PerlMol SUBDIR += p5-Physics-Unit SUBDIR += packmol SUBDIR += pagmo2 SUBDIR += paje SUBDIR += paraview SUBDIR += pastix SUBDIR += pcmsolver SUBDIR += phonopy SUBDIR += plumed SUBDIR += pnetcdf SUBDIR += precice SUBDIR += pulseview SUBDIR += py-DendroPy SUBDIR += py-GPy SUBDIR += py-GPyOpt SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-OpenFermion-Dirac SUBDIR += py-OpenFermion-PySCF SUBDIR += py-OpenMC SUBDIR += py-PubChemPy SUBDIR += py-PyFR SUBDIR += py-PyNE SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-access SUBDIR += py-asap3 SUBDIR += py-asdf SUBDIR += py-asdf-standard SUBDIR += py-asdf-transform-schemas SUBDIR += py-ase SUBDIR += py-atomium SUBDIR += py-avogadrolibs SUBDIR += py-cdo SUBDIR += py-chainer SUBDIR += py-chainer-chemistry SUBDIR += py-chempy SUBDIR += py-cirq-aqt SUBDIR += py-cirq-core SUBDIR += py-cirq-google SUBDIR += py-cirq-ionq SUBDIR += py-cirq-pasqal SUBDIR += py-cirq-rigetti SUBDIR += py-coards SUBDIR += py-dimod SUBDIR += py-dipy SUBDIR += py-dlib SUBDIR += py-dwave-cloud-client SUBDIR += py-dwave-greedy SUBDIR += py-dwave-hybrid SUBDIR += py-dwave-inspector SUBDIR += py-dwave-neal SUBDIR += py-dwave-networkx SUBDIR += py-dwave-ocean-sdk SUBDIR += py-dwave-preprocessing SUBDIR += py-dwave-samplers SUBDIR += py-dwave-system SUBDIR += py-dwave-tabu SUBDIR += py-dwavebinarycsp SUBDIR += py-eccodes SUBDIR += py-esda SUBDIR += py-fresnel SUBDIR += py-gemmi SUBDIR += py-geolinks SUBDIR += py-geomet SUBDIR += py-geometer SUBDIR += py-geometric SUBDIR += py-gpaw SUBDIR += py-gsd SUBDIR += py-h5json SUBDIR += py-h5py SUBDIR += py-hiphive SUBDIR += py-hoomd-blue SUBDIR += py-inequality SUBDIR += py-jupyter_jsmol SUBDIR += py-kim-query SUBDIR += py-kimpy SUBDIR += py-kinematics SUBDIR += py-kliff SUBDIR += py-kpLib SUBDIR += py-liac-arff SUBDIR += py-libgetar SUBDIR += py-libpysal SUBDIR += py-lifelines SUBDIR += py-mdp SUBDIR += py-mmcif SUBDIR += py-mmtf-python SUBDIR += py-molmod SUBDIR += py-moltemplate SUBDIR += py-netCDF4 SUBDIR += py-netcdf-flattener SUBDIR += py-nibabel SUBDIR += py-nilearn SUBDIR += py-obspy SUBDIR += py-oddt SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-paramz SUBDIR += py-penaltymodel SUBDIR += py-phono3py SUBDIR += py-phonopy SUBDIR += py-pupynere SUBDIR += py-py3Dmol SUBDIR += py-pyaixi SUBDIR += py-pyberny SUBDIR += py-pycsw SUBDIR += py-pydicom SUBDIR += py-pygeodesy SUBDIR += py-pygeometa SUBDIR += py-pygmo2 SUBDIR += py-pyked SUBDIR += py-pymatgen SUBDIR += py-pymbd SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pyprecice SUBDIR += py-pyqubo SUBDIR += py-pysal SUBDIR += py-pyscf SUBDIR += py-pyteomics SUBDIR += py-qcelemental SUBDIR += py-qcengine SUBDIR += py-qiskit SUBDIR += py-qiskit-aer SUBDIR += py-qiskit-experiments SUBDIR += py-qiskit-finance SUBDIR += py-qiskit-ibm-experiment SUBDIR += py-qiskit-ibm-provider SUBDIR += py-qiskit-ibmq-provider SUBDIR += py-qiskit-nature SUBDIR += py-qiskit-optimization SUBDIR += py-qiskit-terra SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-rmf SUBDIR += py-rmsd SUBDIR += py-ruffus SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-optimize SUBDIR += py-scikit-sparse SUBDIR += py-scimath SUBDIR += py-scipy SUBDIR += py-scoria SUBDIR += py-segregation SUBDIR += py-segyio SUBDIR += py-sklearn-pandas SUBDIR += py-skrebate SUBDIR += py-spaghetti SUBDIR += py-spglib SUBDIR += py-tensorflow SUBDIR += py-thewalrus SUBDIR += py-tobler SUBDIR += py-trainstation SUBDIR += py-tweedledum SUBDIR += py-veusz SUBDIR += pybrain SUBDIR += pynn SUBDIR += q SUBDIR += qbox SUBDIR += qcl SUBDIR += qiskit-aer SUBDIR += qmcpack SUBDIR += quantum-espresso SUBDIR += quantum-espresso-pseudopotentials SUBDIR += quantum-jet SUBDIR += qwalk SUBDIR += rdkit SUBDIR += rmf SUBDIR += rubygem-ai4r SUBDIR += rubygem-cdo SUBDIR += rubygem-rgeo SUBDIR += rubygem-rgeo-geojson SUBDIR += rubygem-rgeo-proj4 SUBDIR += rubygem-rgeo-shapefile SUBDIR += rubygem-ruby-dcl SUBDIR += rubygem-ruby-netcdf SUBDIR += scidavis SUBDIR += segyio SUBDIR += serac SUBDIR += shelxle SUBDIR += siconos SUBDIR += siesta SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simbody SUBDIR += simgrid SUBDIR += simint SUBDIR += simlib SUBDIR += simple-dftd3 SUBDIR += simsmith SUBDIR += sirius SUBDIR += smoldyn SUBDIR += sparta SUBDIR += spglib SUBDIR += step SUBDIR += svmlight SUBDIR += tblite SUBDIR += teem SUBDIR += tfel SUBDIR += tfel-edf SUBDIR += thermofun SUBDIR += tinker SUBDIR += trilinos SUBDIR += tweedledum SUBDIR += udunits SUBDIR += ukrmol+ SUBDIR += v_sim SUBDIR += vipster SUBDIR += vmd SUBDIR += voro++ SUBDIR += votca SUBDIR += wannier90 SUBDIR += wwplot SUBDIR += wxmacmolplt SUBDIR += xcfun SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xtb SUBDIR += yoda SUBDIR += zotero .include diff --git a/science/ocean/Makefile b/science/ocean/Makefile new file mode 100644 index 000000000000..877ba1b7cd66 --- /dev/null +++ b/science/ocean/Makefile @@ -0,0 +1,54 @@ +PORTNAME= ocean +DISTVERSIONPREFIX= v +DISTVERSION= 3.0.0 +CATEGORIES= science +PKGNAMESUFFIX= -spectroscopy-code + +MAINTAINER= yuri@FreeBSD.org +COMMENT= BSE code for core spectroscopy +WWW= https://github.com/times-software/OCEAN + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/License + +LIB_DEPENDS= libfftw3.so:math/fftw3 \ + libopenblas.so:math/openblas +RUN_DEPENDS= abinit>0:science/abinit \ + quantum-espresso>0:science/quantum-espresso + +USES= fortran gmake localbase perl5 shebangfix +USE_PERL5= run + +SHEBANG_GLOB= *.pl + +USE_GITHUB= yes +GH_ACCOUNT= times-software +GH_PROJECT= ${PORTNAME:tu} + +MAKE_ARGS= MPIFC=${MPIFC} MPI_HOME=${MPI_HOME} + +BINARY_ALIAS= make=${GMAKE} + +OPTIONS_SINGLE= MPI +OPTIONS_SINGLE_MPI= MPICH OPENMPI +OPTIONS_DEFAULT= OPENMPI + +MPICH_USES= mpi:mpich + +OPENMPI_USES= mpi:openmpi + +post-extract: + # copy in the Makefile.arch file + @${LN} -s ${FILESDIR}/Makefile.arch ${WRKSRC}/ + # set execution flag on all *.pl files + @${FIND} ${WRKSRC} -name "*.pl" | ${XARGS} ${CHMOD} +x + +post-patch: + # patch the bash path (but run_examples.pl is currently dysfunctional, according to README) + @${REINPLACE_CMD} -i '' -e 's|#!/bin/bash|#!${LOCALBASE}/bin/bash|' ${WRKSRC}/EXAMPLE/run_examples.pl + +post-install: + # strip binaries + @${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x + +.include diff --git a/science/ocean/distinfo b/science/ocean/distinfo new file mode 100644 index 000000000000..69c22896acb9 --- /dev/null +++ b/science/ocean/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1667070680 +SHA256 (times-software-OCEAN-v3.0.0_GH0.tar.gz) = 9e05979504b2831c24690f384340f70e49e523b0bcbe439a884260908630f61b +SIZE (times-software-OCEAN-v3.0.0_GH0.tar.gz) = 8045439 diff --git a/science/ocean/files/Makefile.arch b/science/ocean/files/Makefile.arch new file mode 100644 index 000000000000..1c6c1d23d2a5 --- /dev/null +++ b/science/ocean/files/Makefile.arch @@ -0,0 +1,29 @@ + + +MPIFORT=${MPIFC} +OPTIONS=-I${LOCALBASE}/include ${FCFLAGS} + +# enables fortran preprocessor +OPTIONS += -cpp + +# Currently the bse solver needs MPI and BLAS +OPTIONS += -DBLAS -DMPI + +# Some installations of MPI don't have latest calls +# ( MPI_IALLREDUCE, etc. ) +OPTIONS += -D__OLD_MPI + +OPTIONS += -fallow-argument-mismatch + +OPTIONS += -ffree-line-length-512 + +OPTIONS += -D__FFTW3 +FFTWI = -I$(PREFIX)/include/ +FFTWL = -L$(PREFIX)/lib/ -lfftw3 + +BLAS = -L$(PREFIX) -lopenblas + +# Install Directory +INSTDIR = $(DESTDIR)$(PREFIX)/bin + +MPI_LDFLAGS= -L${MPI_HOME}/lib diff --git a/science/ocean/files/patch-Makefile b/science/ocean/files/patch-Makefile new file mode 100644 index 000000000000..a035879ec530 --- /dev/null +++ b/science/ocean/files/patch-Makefile @@ -0,0 +1,13 @@ +--- Makefile.orig 2022-10-30 02:03:01 UTC ++++ Makefile +@@ -36,8 +36,8 @@ clean: + + install: + mkdir -p $(INSTDIR) +- cp $(SCRIPTS) $(AUX) $(INSTDIR) +- cp $(AUX_EXE) $(INSTDIR) ++ #cp $(SCRIPTS) $(AUX) $(INSTDIR) ++ #cp $(AUX_EXE) $(INSTDIR) + cd Common; make install + cd DFT; make install + cd PREP; make install diff --git a/science/ocean/files/patch-OCEAN2_Makefile b/science/ocean/files/patch-OCEAN2_Makefile new file mode 100644 index 000000000000..2513e8e84ccc --- /dev/null +++ b/science/ocean/files/patch-OCEAN2_Makefile @@ -0,0 +1,11 @@ +--- OCEAN2/Makefile.orig 2022-10-30 02:16:56 UTC ++++ OCEAN2/Makefile +@@ -35,7 +35,7 @@ OCEAN_constants.o: OCEAN_constants.f90 AI_kinds.o + $(MPIFORT) $(FLAGS) -c -o OCEAN_constants.o OCEAN_constants.f90 + + ocean.x: $(OCEANOBJS) +- $(MPIFORT) $(LDFLAGS) -o ocean.x $(OCEANOBJS) $(FFTWL) $(BLAS) $(OPENMP) $(FFTWL) ++ $(MPIFORT) $(MPI_LDFLAGS) $(LDFLAGS) -o ocean.x $(OCEANOBJS) $(FFTWL) $(BLAS) $(OPENMP) $(FFTWL) + + o_spect.x: o_spect.f90 AI_kinds.o gamfcn.o OCEAN_constants.o + $(MPIFORT) $(FLAGS) -o o_spect.x o_spect.f90 AI_kinds.o gamfcn.o OCEAN_constants.o ../CNBSE/zcain/zobj/fancyvector.o diff --git a/science/ocean/files/patch-PREP_src_makefile b/science/ocean/files/patch-PREP_src_makefile new file mode 100644 index 000000000000..753efac6d0aa --- /dev/null +++ b/science/ocean/files/patch-PREP_src_makefile @@ -0,0 +1,11 @@ +--- PREP/src/makefile.orig 2022-10-30 02:22:15 UTC ++++ PREP/src/makefile +@@ -43,7 +43,7 @@ ocean_prep.o: ../../Modules/ai_kinds.mod ../../Modules + + + ocean_prep.x: $(OBJS) +- $(MPIFORT) $(OPTIONS) -o ocean_prep.x $(OBJS) $(MODOBJS) $(FFTWL) $(BLAS) $(FFTWL) ++ $(MPIFORT) $(MPI_LDFLAGS) $(OPTIONS) -o ocean_prep.x $(OBJS) $(MODOBJS) $(FFTWL) $(BLAS) $(FFTWL) + + + clean: diff --git a/science/ocean/files/patch-SCREEN_src_makefile b/science/ocean/files/patch-SCREEN_src_makefile new file mode 100644 index 000000000000..9236465e8b4d --- /dev/null +++ b/science/ocean/files/patch-SCREEN_src_makefile @@ -0,0 +1,11 @@ +--- SCREEN/src/makefile.orig 2022-10-30 02:27:41 UTC ++++ SCREEN/src/makefile +@@ -99,7 +99,7 @@ screen_driver.o: screen_driver.f90 ../../Modules/ai_ki + screen_chi_driver.mod screen_centralpotential.mod ../../Modules/screen_opf.mod ../../Modules/screen_timekeeper.mod + + screen_driver.x: $(OBJS) +- $(MPIFORT) $(OPTIONS) -o screen_driver.x $(OBJS) $(MODOBJS) $(FFTWL) $(BLAS) $(FFTWL) ++ $(MPIFORT) $(MPI_LDFLAGS) $(OPTIONS) -o screen_driver.x $(OBJS) $(MODOBJS) $(FFTWL) $(BLAS) $(FFTWL) + + + clean: diff --git a/science/ocean/pkg-descr b/science/ocean/pkg-descr new file mode 100644 index 000000000000..89fcca99d61c --- /dev/null +++ b/science/ocean/pkg-descr @@ -0,0 +1,10 @@ +OCEAN is BSE code for core spectroscopy. + +OCEAN is a code for calculating near-edge x-ray spectra using the Bethe-Salpeter +equation (BSE) is briefly reviewed. The code is capable of calculating UV/Vis, +near-edge x-ray absorption or non-resonant scattering, and resonant inelastic +x-ray scattering, requiring only the structure of the material as input. +Improved default behavior and reduced input requirements are detailed as well as +new capabilities, such as incorporation of final-state-dependent broadening, +finite-temperature dependence, and flexibility in the density-functional theory +exchange-correlation potentials. diff --git a/science/ocean/pkg-plist b/science/ocean/pkg-plist new file mode 100644 index 000000000000..8035af3c1fd3 --- /dev/null +++ b/science/ocean/pkg-plist @@ -0,0 +1,123 @@ +bin/ABIdriver.pl +bin/AbinitDriver.pl +bin/EvenQuadHalf.txt +bin/OBF_screen_multi.pl +bin/OBF_wfn.pl +bin/OCEANcompare.pl +bin/ONCVPSP-PBE-PDv0.4-standard.json +bin/ONCVPSP-PBE-PDv0.4-stringent.json +bin/ONCVPSP-PBEsol-PDv0.4-standard.json +bin/ONCVPSP-PBEsol-PDv0.4-stringent.json +bin/ONCVPSP-PW-PDv0.4-standard.json +bin/ONCVPSP-PW-PDv0.4-stringent.json +bin/Pquadrature +bin/QEdriver.pl +bin/avec.x +bin/avg.x +bin/builder.x +bin/bvecs.pl +bin/cainmultip.x +bin/cks.x +bin/cnbse.pl +bin/cnbse_mpi.pl +bin/conugtoux.x +bin/core_shift.pl +bin/defaults.h +bin/defaults.pl +bin/dendip.pl +bin/dft.pl +bin/dotter.x +bin/dressximunu.x +bin/edges.pl +bin/exciton_plot.x +bin/extractPsp.pl +bin/fhi2eric.x +bin/gauss16 +bin/getnval.x +bin/gvecs2.pl +bin/hfk.x +bin/hqp +bin/inputDatabase.pl +bin/jdftx_dendip.pl +bin/jdftx_density.x +bin/jdftx_energy.x +bin/kgen2.x +bin/lqp +bin/makeacell.x +bin/makeatompp.x +bin/makecoords.x +bin/melcalc.x +bin/meljtv.x +bin/mkrbfile_mult.x +bin/mkximunu.x +bin/mpi_avg.x +bin/nbse.pl +bin/nelectron.x +bin/o_spect.x +bin/ocean.pl +bin/ocean.x +bin/ocean_prep.x +bin/ofermi.pl +bin/oparse.h +bin/oparse.json +bin/oparse.type.json +bin/opf.pl +bin/orthog.x +bin/par_ab2.pl +bin/par_dendip.pl +bin/par_ocean.pl +bin/parse +bin/parse.pl +bin/parseJSON.pl +bin/pawsetup.x +bin/photon.pl +bin/pp.pl +bin/prep.pl +bin/projectVxc.pl +bin/projectW.pl +bin/pspDatabase.pl +bin/psp_parser.pl +bin/qe2rhoofr.pl +bin/qe62band.pl +bin/qe_data_file.pl +bin/qe_dendip.pl +bin/qeband.pl +bin/rhoofg.x +bin/rixs.pl +bin/rixs_plane.x +bin/rscombine.x +bin/screen.pl +bin/screen_driver.x +bin/setup2.x +bin/shifted_conugtoux.x +bin/spec_average.x +bin/specpnt +bin/specpnt.10 +bin/specpnt.11 +bin/specpnt.12 +bin/specpnt.13 +bin/specpnt.14 +bin/specpnt.15 +bin/specpnt.16 +bin/specpnt.17 +bin/specpnt.18 +bin/specpnt.19 +bin/specpnt.20 +bin/specpnt.21 +bin/specpnt.22 +bin/specpnt.23 +bin/specpnt.24 +bin/specpnt.5 +bin/specpnt.6 +bin/specpnt.7 +bin/specpnt.8 +bin/specpnt.9 +bin/spect_range.pl +bin/sphpts +bin/structure.pl +bin/upf2shirley.pl +bin/val_exciton_plot.x +bin/validate_opts.pl +bin/vhommod.x +bin/wfconvert.x +bin/xipps.x