Date: Thu, 26 May 2022 06:53:04 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 4625eec0284e - main - science/dftbplus: Update 21.2 -> 22.1 Message-ID: <202205260653.24Q6r4uo086877@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=4625eec0284e80917e1051fa7819f3eb829794e0 commit 4625eec0284e80917e1051fa7819f3eb829794e0 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-05-26 06:47:44 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-05-26 06:52:58 +0000 science/dftbplus: Update 21.2 -> 22.1 Major overhaul: - add many options for dependencies - use external packages instead of bundled dependencies Reported by: portscout --- science/dftbplus/Makefile | 59 ++++--- science/dftbplus/distinfo | 26 +-- .../files/patch-cmake_Modules_FindCustomBlas.cmake | 15 -- science/dftbplus/pkg-plist | 186 +++------------------ 4 files changed, 60 insertions(+), 226 deletions(-) diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index fd333dfcce4c..70e00e072f19 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,6 +1,5 @@ PORTNAME= dftbplus -DISTVERSION= 21.2 -PORTREVISION= 1 +DISTVERSION= 22.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -18,41 +17,31 @@ LIB_DEPENDS= libblas.so:math/blas \ RUN_DEPENDS= ${PYNUMPY} TEST_DEPENDS= bash:shells/bash -USES= cmake compiler:gcc-c++11-lib fortran python:build shebangfix +USES= cmake compiler:gcc-c++11-lib fortran pkgconfig python:build shebangfix USE_LDCONFIG= yes SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ - external/fypp/bin/fypp utils/test/testlist_to_fypp \ - test/app/phonons/bin/tagdiff test/app/dftb+/bin/tagdiff test/app/dftb+/bin/tagdiff + external/fypp/bin/fypp utils/test/testlist_to_fypp SHEBANG_GLOB= *.py *.sh USE_GITHUB= yes GH_TUPLE= \ aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \ - awvwgk:simple-dftd3:c2f03fe:awvwgk_simple_dftd3/external/s-dftd3/origin \ - awvwgk:tblite:dfc761d:awvwgk_tblite/external/tblite/origin \ - dftbplus:mpifx:8200a5e:mpifx/external/mpifx/origin \ - dftbplus:scalapackfx:0d5750d:scalapackfx/external/scalapackfx/origin \ dftbplus:testparams:cd7536f:testparams/external/slakos/origin \ dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \ - grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin \ - grimme-lab:mctc-lib:a2f70b0:grimme_lab_mctc_lib/external/mctc-lib/origin \ - grimme-lab:mstore:974fb59:grimme_lab_mstore/external/mstore/origin \ - grimme-lab:multicharge:dde0d67:grimme_lab_multicharge/external/multicharge/origin \ - libmbd:libmbd:95c95b5:libmbd_libmbd/external/mbd/origin \ - libnegf:libnegf:c8ed2ca:libnegf_libnegf/external/libnegf/origin \ - rk-lindsey:chimes_calculator:98e3653:rk_lindsey_chimes_calculator/external/chimes/origin \ - toml-f:toml-f:f066ec6:toml_f_toml_f/external/toml-f/origin + grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin TEST_TARGET= test +BINARY_ALIAS= git=false + CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} -OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MPI PYTHON SOCKETS -OPTIONS_DEFAULT= CHIMES DFTD3 MPI SOCKETS # PYTHON +OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MBD MPI PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list +OPTIONS_DEFAULT= CHIMES DFTD3 MBD MPI PLUMED POISSON TRANSPORT SOCKETS # PYTHON TBLITE OPTIONS_SUB= yes ARPACK_DESC= Build with ARPACK for large eigenvalue problems @@ -62,15 +51,33 @@ ARPACK_PREVENTS= MPI # ARPACK is only used in a single-core application CHIMES_DESC= Build with ChIMES CHIMES_CMAKE_BOOL= WITH_CHIMES +CHIMES_LIB_DEPENDS= libchimescalc.so:science/chimes-calculator -DFTD3_DESC= Build with libdft3 +DFTD3_DESC= Build with s-dft3 DFTD3_CMAKE_BOOL= WITH_SDFTD3 +DFTD3_LIB_DEPENDS= libs-dftd3.so:science/simple-dftd3 \ + libmctc-lib.so:science/mctc-lib \ + libmstore.so:science/mstore \ + libtoml-f.so:textproc/toml-f # binaries not linked with libtoml-f.so, see https://github.com/dftbplus/dftbplus/issues/1040 + +MBD_DESC= Build with many-body-dispersion support +MBD_CMAKE_BOOL= WITH_MBD +MBD_LIB_DEPENDS= libmbd.so:science/libmbd MPI_CMAKE_BOOL= WITH_MPI MPI_LIB_DEPENDS= libmpich.so:net/mpich \ - libscalapack.so:math/scalapack + libmpifx.so:net/mpifx \ + libscalapack.so:math/scalapack \ + libscalapackfx.so:math/scalapackfx MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so +PLUMED_DESC= Do metadynamics via the PLUMED2 library +PLUMED_CMAKE_BOOL= WITH_PLUMED +PLUMED_LIB_DEPENDS= libplumed.so:science/plumed + +POISSON_DESC= Include Poisson-solver +POISSON_CMAKE_BOOL= WITH_POISSON + PYTHON_USES= python PYTHON_CMAKE_BOOL= WITH_PYTHON PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931 @@ -79,6 +86,16 @@ SOCKETS_DESC= Build with sockets library SOCKETS_CMAKE_BOOL= WITH_SOCKETS SOCKETS_BINARY_ALIAS= gcc=${CC} +TBLITE_DESC= Include xTB support via tblite +TBLITE_CMAKE_BOOL= WITH_TBLITE +TBLITE_BROKEN= Fails to build, see https://github.com/dftbplus/dftbplus/issues/1041 + +TRANSPORT_DESC= Transport via libNEGF +TRANSPORT_CMAKE_BOOL= WITH_TRANSPORT +TRANSPORT_LIB_DEPENDS= libnegf.so:science/libnegf \ + libmpi.so:net/mpich \ + libmpifx.so:net/mpifx + .include <bsd.port.pre.mk> .if ${GCC_DEFAULT} >= 10 diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo index 62c596894657..176d57ee71d4 100644 --- a/science/dftbplus/distinfo +++ b/science/dftbplus/distinfo @@ -1,33 +1,13 @@ -TIMESTAMP = 1642372627 -SHA256 (dftbplus-dftbplus-21.2_GH0.tar.gz) = e73aa698ff951b59f7fe2ea027b292bae16abf545c9fdbb11b5b5127f04a3c10 -SIZE (dftbplus-dftbplus-21.2_GH0.tar.gz) = 6363419 +TIMESTAMP = 1653543614 +SHA256 (dftbplus-dftbplus-22.1_GH0.tar.gz) = f0fc9a076aa2d7be03c31a3a845d8151fc0cc0b1d421e11c37044f78a42abb33 +SIZE (dftbplus-dftbplus-22.1_GH0.tar.gz) = 5255561 SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141 SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503 -SHA256 (awvwgk-simple-dftd3-c2f03fe_GH0.tar.gz) = b67afe33e60e18d7e1be52314e7830603652c41bf0aef0056cbc3655e5a6d978 -SIZE (awvwgk-simple-dftd3-c2f03fe_GH0.tar.gz) = 330385 -SHA256 (awvwgk-tblite-dfc761d_GH0.tar.gz) = 6f33f91c2f6c919ef4d80cbcb671e4e629526b3a49603d408706bcaf22e694fb -SIZE (awvwgk-tblite-dfc761d_GH0.tar.gz) = 363213 -SHA256 (dftbplus-mpifx-8200a5e_GH0.tar.gz) = 652964602846c46a3905cd7c6ed30336b9ea844446ff9c5147bfac7b900101e9 -SIZE (dftbplus-mpifx-8200a5e_GH0.tar.gz) = 58286 -SHA256 (dftbplus-scalapackfx-0d5750d_GH0.tar.gz) = f1f0ca82cd524d50d061d344b6dd4bb1c49b0161687445122adfffdbec6781e6 -SIZE (dftbplus-scalapackfx-0d5750d_GH0.tar.gz) = 79407 SHA256 (dftbplus-testparams-cd7536f_GH0.tar.gz) = 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3 SIZE (dftbplus-testparams-cd7536f_GH0.tar.gz) = 24900261 SHA256 (dftd4-dftd4-1189af7_GH0.tar.gz) = 091e42c2eac683f0d05ae27afc4ec3e178e281abb035201ac46501e4968bd974 SIZE (dftd4-dftd4-1189af7_GH0.tar.gz) = 221077 SHA256 (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 5b898662131b6a5b976fd45138a6cc2eb87a83c90188bb77823d4014f30f8f57 SIZE (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 57824 -SHA256 (grimme-lab-mctc-lib-a2f70b0_GH0.tar.gz) = a405d151a75dc18466de01472624b7b8fdd3feab0048a57afddf8d8c647a3ba5 -SIZE (grimme-lab-mctc-lib-a2f70b0_GH0.tar.gz) = 83355 -SHA256 (grimme-lab-mstore-974fb59_GH0.tar.gz) = 953fa576561fbb13316b27e605e1f5c5b293ba2b8bd58d92515b37866d09fba7 -SIZE (grimme-lab-mstore-974fb59_GH0.tar.gz) = 240219 -SHA256 (grimme-lab-multicharge-dde0d67_GH0.tar.gz) = 6c13ff96566aedf7c35f53a2a1020b67af03623b66f7a3e9597daa1891ca66f3 -SIZE (grimme-lab-multicharge-dde0d67_GH0.tar.gz) = 38380 -SHA256 (libmbd-libmbd-95c95b5_GH0.tar.gz) = 6a66f9b2c119e8da0dafcc7a816934d99d443d2eab0ae2de86d3cb9d03f8baad -SIZE (libmbd-libmbd-95c95b5_GH0.tar.gz) = 93563 -SHA256 (libnegf-libnegf-c8ed2ca_GH0.tar.gz) = 25e52040c45b8b20697c602f9478d023760c1c92fb6e1efb8ae30a8b6d14b5eb -SIZE (libnegf-libnegf-c8ed2ca_GH0.tar.gz) = 1575134 SHA256 (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = ac510ddb54031ddc6cc02db2250957d2cca7d3c9d5abf42bdd4c141865e8584a SIZE (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = 1184959 -SHA256 (toml-f-toml-f-f066ec6_GH0.tar.gz) = ae738cc41637e95ecac0532dff7303173181bbbce5508e158ec24104ef914460 -SIZE (toml-f-toml-f-f066ec6_GH0.tar.gz) = 72757 diff --git a/science/dftbplus/files/patch-cmake_Modules_FindCustomBlas.cmake b/science/dftbplus/files/patch-cmake_Modules_FindCustomBlas.cmake deleted file mode 100644 index 1f25182c12db..000000000000 --- a/science/dftbplus/files/patch-cmake_Modules_FindCustomBlas.cmake +++ /dev/null @@ -1,15 +0,0 @@ -- workaround for https://gitlab.kitware.com/cmake/cmake/-/issues/23088 - ---- cmake/Modules/FindCustomBlas.cmake.orig 2022-01-16 08:14:03 UTC -+++ cmake/Modules/FindCustomBlas.cmake -@@ -87,6 +87,10 @@ else() - # No user customized BLAS library, try built-in finder - if(NOT BLAS_FOUND) - find_package(BLAS) -+ if (BLAS_FOUND AND "${BLAS_LIBRARY}" STREQUAL "") -+ message(STATUS "(!!!) after find_package(BLAS): BLAS_FOUND=${BLAS_FOUND} BLAS_LIBRARIES=${BLAS_LIBRARIES}") -+ set(BLAS_LIBRARIES blas) -+ endif() - endif() - set(BLAS_LIBRARY "${BLAS_LIBRARIES}" CACHE STRING "BLAS library to link" FORCE) - set(BLAS_LINKER_FLAG "${BLAS_LINKER_FLAGS}" CACHE STRING diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist index 6cee24f68e77..ced26efedcdf 100644 --- a/science/dftbplus/pkg-plist +++ b/science/dftbplus/pkg-plist @@ -1,24 +1,19 @@ +%%TRANSPORT%%bin/buildwire bin/calc_timeprop_maxpoldir bin/calc_timeprop_spectrum bin/dftb+ +%%TRANSPORT%%bin/flux bin/integvalue -%%DFTD3%%bin/mctc-convert +%%TRANSPORT%%bin/makecube bin/modes -%%DFTD3%%bin/mstore-fortranize -%%DFTD3%%bin/mstore-info +%%TRANSPORT%%bin/phonons bin/polyvalue bin/printunits -%%DFTD3%%bin/s-dftd3 +%%TRANSPORT%%bin/setupgeom bin/skderivs bin/splvalue bin/waveplot -include/chimescalc/modfiles/chimescalc.mod -include/chimescalc/modfiles/chimescalc_serial.mod -include/chimescalc/modfiles/chimescalc_serial08.mod include/dftbplus.h -include/dftbplus/modfiles/blacs_module.mod -include/dftbplus/modfiles/blacsfx_module.mod -include/dftbplus/modfiles/blacsgrid_module.mod include/dftbplus/modfiles/ddcosmo_core.mod include/dftbplus/modfiles/ddcosmo_solver.mod include/dftbplus/modfiles/dftbp_capi.mod @@ -26,16 +21,16 @@ include/dftbplus/modfiles/dftbp_common_accuracy.mod include/dftbplus/modfiles/dftbp_common_assert.mod include/dftbplus/modfiles/dftbp_common_atomicmass.mod include/dftbplus/modfiles/dftbp_common_atomicrad.mod -include/dftbplus/modfiles/dftbp_common_blacsenv.mod +%%MPI%%include/dftbplus/modfiles/dftbp_common_blacsenv.mod include/dftbplus/modfiles/dftbp_common_coherence.mod include/dftbplus/modfiles/dftbp_common_constants.mod include/dftbplus/modfiles/dftbp_common_environment.mod -include/dftbplus/modfiles/dftbp_common_fileregistry.mod +include/dftbplus/modfiles/dftbp_common_file.mod include/dftbplus/modfiles/dftbp_common_filesystem.mod include/dftbplus/modfiles/dftbp_common_globalenv.mod include/dftbplus/modfiles/dftbp_common_hamiltoniantypes.mod include/dftbplus/modfiles/dftbp_common_memman.mod -include/dftbplus/modfiles/dftbp_common_mpienv.mod +%%MPI%%include/dftbplus/modfiles/dftbp_common_mpienv.mod include/dftbplus/modfiles/dftbp_common_optarg.mod include/dftbplus/modfiles/dftbp_common_schedule.mod include/dftbplus/modfiles/dftbp_common_status.mod @@ -46,8 +41,8 @@ include/dftbplus/modfiles/dftbp_common_version.mod include/dftbplus/modfiles/dftbp_derivs_fermihelper.mod include/dftbplus/modfiles/dftbp_derivs_linearresponse.mod include/dftbplus/modfiles/dftbp_derivs_numderivs2.mod +include/dftbplus/modfiles/dftbp_derivs_perturb.mod include/dftbplus/modfiles/dftbp_derivs_rotatedegen.mod -include/dftbplus/modfiles/dftbp_derivs_staticperturb.mod include/dftbplus/modfiles/dftbp_dftb_blockpothelper.mod include/dftbplus/modfiles/dftbp_dftb_bondpopulations.mod include/dftbplus/modfiles/dftbp_dftb_boundarycond.mod @@ -55,6 +50,7 @@ include/dftbplus/modfiles/dftbp_dftb_chargeconstr.mod include/dftbplus/modfiles/dftbp_dftb_charges.mod include/dftbplus/modfiles/dftbp_dftb_coordnumber.mod include/dftbplus/modfiles/dftbp_dftb_coulomb.mod +include/dftbplus/modfiles/dftbp_dftb_dense.mod include/dftbplus/modfiles/dftbp_dftb_densitymatrix.mod include/dftbplus/modfiles/dftbp_dftb_determinants.mod include/dftbplus/modfiles/dftbp_dftb_dftbplusu.mod @@ -64,6 +60,7 @@ include/dftbplus/modfiles/dftbp_dftb_dispcommon.mod include/dftbplus/modfiles/dftbp_dftb_dispdftd4.mod include/dftbplus/modfiles/dftbp_dftb_dispersions.mod include/dftbplus/modfiles/dftbp_dftb_dispiface.mod +%%MBD%%include/dftbplus/modfiles/dftbp_dftb_dispmbd.mod include/dftbplus/modfiles/dftbp_dftb_dispslaterkirkw.mod include/dftbplus/modfiles/dftbp_dftb_dispuff.mod include/dftbplus/modfiles/dftbp_dftb_dispuffdata.mod @@ -123,6 +120,7 @@ include/dftbplus/modfiles/dftbp_dftbplus_main.mod include/dftbplus/modfiles/dftbp_dftbplus_mainapi.mod include/dftbplus/modfiles/dftbp_dftbplus_mainio.mod include/dftbplus/modfiles/dftbp_dftbplus_oldcompat.mod +include/dftbplus/modfiles/dftbp_dftbplus_outputfiles.mod include/dftbplus/modfiles/dftbp_dftbplus_parser.mod include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotgen.mod include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotgenc.mod @@ -144,6 +142,7 @@ include/dftbplus/modfiles/dftbp_extlibs_lapack.mod include/dftbplus/modfiles/dftbp_extlibs_lebedev.mod include/dftbplus/modfiles/dftbp_extlibs_magma.mod include/dftbplus/modfiles/dftbp_extlibs_mpifx.mod +%%TRANSPORT%%include/dftbplus/modfiles/dftbp_extlibs_negf.mod include/dftbplus/modfiles/dftbp_extlibs_plumed.mod include/dftbplus/modfiles/dftbp_extlibs_poisson.mod include/dftbplus/modfiles/dftbp_extlibs_scalapackfx.mod @@ -164,7 +163,7 @@ include/dftbplus/modfiles/dftbp_geoopt_rationalfunc.mod include/dftbplus/modfiles/dftbp_geoopt_steepdesc.mod include/dftbplus/modfiles/dftbp_hsdapi.mod include/dftbplus/modfiles/dftbp_io_charmanip.mod -include/dftbplus/modfiles/dftbp_io_fileid.mod +include/dftbplus/modfiles/dftbp_io_commonformats.mod include/dftbplus/modfiles/dftbp_io_formatout.mod include/dftbplus/modfiles/dftbp_io_hsdparser.mod include/dftbplus/modfiles/dftbp_io_hsdutils.mod @@ -198,6 +197,7 @@ include/dftbplus/modfiles/dftbp_math_ranlux.mod include/dftbplus/modfiles/dftbp_math_scalafxext.mod include/dftbplus/modfiles/dftbp_math_simplealgebra.mod include/dftbplus/modfiles/dftbp_math_sorting.mod +include/dftbplus/modfiles/dftbp_math_sparseblas.mod include/dftbplus/modfiles/dftbp_md_andersentherm.mod include/dftbplus/modfiles/dftbp_md_berendsentherm.mod include/dftbplus/modfiles/dftbp_md_dummytherm.mod @@ -237,6 +237,7 @@ include/dftbplus/modfiles/dftbp_reks_reksvar.mod include/dftbplus/modfiles/dftbp_solvation_born.mod include/dftbplus/modfiles/dftbp_solvation_cm5.mod include/dftbplus/modfiles/dftbp_solvation_cosmo.mod +include/dftbplus/modfiles/dftbp_solvation_fieldscaling.mod include/dftbplus/modfiles/dftbp_solvation_gbsafile.mod include/dftbplus/modfiles/dftbp_solvation_sasa.mod include/dftbplus/modfiles/dftbp_solvation_solvation.mod @@ -252,6 +253,9 @@ include/dftbplus/modfiles/dftbp_timedep_linresptypes.mod include/dftbplus/modfiles/dftbp_timedep_pprpa.mod include/dftbplus/modfiles/dftbp_timedep_timeprop.mod include/dftbplus/modfiles/dftbp_timedep_transcharges.mod +%%TRANSPORT%%include/dftbplus/modfiles/dftbp_transport_matconv.mod +%%TRANSPORT%%include/dftbplus/modfiles/dftbp_transport_negfint.mod +%%TRANSPORT%%include/dftbplus/modfiles/dftbp_transport_negfvars.mod include/dftbplus/modfiles/dftbp_type_commontypes.mod include/dftbplus/modfiles/dftbp_type_densedescr.mod include/dftbplus/modfiles/dftbp_type_dynneighlist.mod @@ -275,35 +279,6 @@ include/dftbplus/modfiles/dftbp_type_typegeometryhsd.mod include/dftbplus/modfiles/dftbp_type_wrappedintr.mod include/dftbplus/modfiles/dftbplus.mod %%SOCKETS%%include/dftbplus/modfiles/fsockets.mod -include/dftbplus/modfiles/libmpifx_module.mod -include/dftbplus/modfiles/libscalapackfx_module.mod -include/dftbplus/modfiles/linecomm_module.mod -include/dftbplus/modfiles/mpifx_abort_module.mod -include/dftbplus/modfiles/mpifx_allgather_module.mod -include/dftbplus/modfiles/mpifx_allgatherv_module.mod -include/dftbplus/modfiles/mpifx_allreduce_module.mod -include/dftbplus/modfiles/mpifx_barrier_module.mod -include/dftbplus/modfiles/mpifx_bcast_module.mod -include/dftbplus/modfiles/mpifx_comm_module.mod -include/dftbplus/modfiles/mpifx_common_module.mod -include/dftbplus/modfiles/mpifx_constants_module.mod -include/dftbplus/modfiles/mpifx_finalize_module.mod -include/dftbplus/modfiles/mpifx_gather_module.mod -include/dftbplus/modfiles/mpifx_gatherv_module.mod -include/dftbplus/modfiles/mpifx_get_processor_name_module.mod -include/dftbplus/modfiles/mpifx_helper_module.mod -include/dftbplus/modfiles/mpifx_init_module.mod -include/dftbplus/modfiles/mpifx_recv_module.mod -include/dftbplus/modfiles/mpifx_reduce_module.mod -include/dftbplus/modfiles/mpifx_scatter_module.mod -include/dftbplus/modfiles/mpifx_scatterv_module.mod -include/dftbplus/modfiles/mpifx_send_module.mod -include/dftbplus/modfiles/pblas_module.mod -include/dftbplus/modfiles/pblasfx_module.mod -include/dftbplus/modfiles/scalapack_module.mod -include/dftbplus/modfiles/scalapackfx_common_module.mod -include/dftbplus/modfiles/scalapackfx_module.mod -include/dftbplus/modfiles/scalapackfx_tools_module.mod include/dftbplus/modfiles/xmlf90_buffer.mod include/dftbplus/modfiles/xmlf90_charset.mod include/dftbplus/modfiles/xmlf90_converters.mod @@ -336,85 +311,9 @@ include/dftbplus/modfiles/xmlf90_wxml_elstack.mod include/dftbplus/modfiles/xmlf90_wxml_text.mod include/dftbplus/modfiles/xmlf90_xml_error.mod include/dftbplus/modfiles/xmlf90_xml_parser.mod -%%DFTD3%%include/dftd3.h -include/include/chimescalc/chimesFF.h -include/include/chimescalc/chimescalc_C.h -include/include/chimescalc/chimescalc_serial_C.h -include/include/chimescalc/serial_chimes_interface.h -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_env.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_env_accuracy.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_env_error.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_env_system.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_env_testing.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_constants.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_convert.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_filetype.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_math.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read_ctfile.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read_gaussian.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read_genformat.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read_pdb.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read_turbomole.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read_vasp.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_read_xyz.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_resize.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_structure.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_structure_info.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_symbols.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_utils.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write_ctfile.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write_gaussian.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write_genformat.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write_pdb.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write_turbomole.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write_vasp.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_io_write_xyz.mod -%%DFTD3%%include/mctc-lib/GNU-10.3.0/mctc_version.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_amino20x4.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_but14diol.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_data_collection.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_data_record.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_data_store.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_heavy28.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_ice10.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_il16.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_mb16_43.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_upu23.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_version.mod -%%DFTD3%%include/mstore/GNU-10.3.0/mstore_x23.mod -%%DFTD3%%include/s-dftd3.h -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_blas.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_cutoff.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_damping.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_damping_atm.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_damping_mzero.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_damping_rational.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_damping_zero.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_data.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_data_covrad.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_data_r4r2.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_data_vdwrad.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_disp.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_model.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_ncoord.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_output.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_param.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_reference.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_utils.mod -%%DFTD3%%include/s-dftd3/GNU-10.3.0/dftd3_version.mod -lib/cmake/chimescalc/chimescalc-config-version.cmake -lib/cmake/chimescalc/chimescalc-config.cmake -lib/cmake/chimescalc/chimescalc-targets-%%CMAKE_BUILD_TYPE%%.cmake -lib/cmake/chimescalc/chimescalc-targets.cmake lib/cmake/dftbplus/Modules/CustomLibraryFinder.cmake lib/cmake/dftbplus/Modules/FindCustomArpack.cmake lib/cmake/dftbplus/Modules/FindCustomBlas.cmake -lib/cmake/dftbplus/Modules/FindCustomBlas.cmake.orig lib/cmake/dftbplus/Modules/FindCustomLapack.cmake lib/cmake/dftbplus/Modules/FindCustomMagma.cmake lib/cmake/dftbplus/Modules/FindCustomPlumed.cmake @@ -424,53 +323,6 @@ lib/cmake/dftbplus/dftbplus-config-version.cmake lib/cmake/dftbplus/dftbplus-config.cmake lib/cmake/dftbplus/dftbplus-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/dftbplus/dftbplus-targets.cmake -%%DFTD3%%lib/cmake/mctc-lib/mctc-lib-config-version.cmake -%%DFTD3%%lib/cmake/mctc-lib/mctc-lib-config.cmake -%%DFTD3%%lib/cmake/mctc-lib/mctc-lib-targets-%%CMAKE_BUILD_TYPE%%.cmake -%%DFTD3%%lib/cmake/mctc-lib/mctc-lib-targets.cmake -lib/cmake/mpifx/mpifx-config-version.cmake -lib/cmake/mpifx/mpifx-config.cmake -lib/cmake/mpifx/mpifx-targets-%%CMAKE_BUILD_TYPE%%.cmake -lib/cmake/mpifx/mpifx-targets.cmake -%%DFTD3%%lib/cmake/mstore/Findmctc-lib.cmake -%%DFTD3%%lib/cmake/mstore/mstore-config-version.cmake -%%DFTD3%%lib/cmake/mstore/mstore-config.cmake -%%DFTD3%%lib/cmake/mstore/mstore-targets-%%CMAKE_BUILD_TYPE%%.cmake -%%DFTD3%%lib/cmake/mstore/mstore-targets.cmake -%%DFTD3%%lib/cmake/mstore/mstore-utils.cmake -%%DFTD3%%lib/cmake/s-dftd3/Findcustom-blas.cmake -%%DFTD3%%lib/cmake/s-dftd3/Findmctc-lib.cmake -%%DFTD3%%lib/cmake/s-dftd3/Findmstore.cmake -%%DFTD3%%lib/cmake/s-dftd3/s-dftd3-config-version.cmake -%%DFTD3%%lib/cmake/s-dftd3/s-dftd3-config.cmake -%%DFTD3%%lib/cmake/s-dftd3/s-dftd3-targets-%%CMAKE_BUILD_TYPE%%.cmake -%%DFTD3%%lib/cmake/s-dftd3/s-dftd3-targets.cmake -%%DFTD3%%lib/cmake/s-dftd3/s-dftd3-utils.cmake -lib/cmake/scalapackfx/Modules/CustomLibraryFinder.cmake -lib/cmake/scalapackfx/Modules/FindCustomLapack.cmake -lib/cmake/scalapackfx/Modules/FindCustomScalapack.cmake -lib/cmake/scalapackfx/scalapackfx-config-version.cmake -lib/cmake/scalapackfx/scalapackfx-config.cmake -lib/cmake/scalapackfx/scalapackfx-targets-%%CMAKE_BUILD_TYPE%%.cmake -lib/cmake/scalapackfx/scalapackfx-targets.cmake -lib/libchimescalc.so -lib/libchimescalc_fortran.so lib/libdftbplus.so -%%DFTD3%%lib/libmctc-lib.so -%%DFTD3%%lib/libmctc-lib.so.0 -%%DFTD3%%lib/libmctc-lib.so.0.2.3 -%%DFTD3%%lib/libmpifx.so -%%DFTD3%%lib/libmstore.so -%%DFTD3%%lib/libmstore.so.0 -%%DFTD3%%lib/libmstore.so.0.2.0 lib/libmudpack.so -%%DFTD3%%lib/libs-dftd3.so -%%DFTD3%%lib/libs-dftd3.so.0 -%%DFTD3%%lib/libs-dftd3.so.0.4.2 -lib/libscalapackfx.so libdata/pkgconfig/dftbplus.pc -%%DFTD3%%libdata/pkgconfig/mctc-lib.pc -libdata/pkgconfig/mpifx.pc -%%DFTD3%%libdata/pkgconfig/mstore.pc -%%DFTD3%%libdata/pkgconfig/s-dftd3.pc -libdata/pkgconfig/scalapackfx.pc
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