git: 4625eec0284e - main - science/dftbplus: Update 21.2 -> 22.1

Go to: [ bottom of page ] [ top of archives ] [ this month ]
From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Thu, 26 May 2022 06:53:04 UTC
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