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science/dftbplus: Update 19.1 -> 21.2

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This commit is contained in:
Yuri Victorovich 2022-01-16 08:05:49 -08:00
parent 0e1b02a99a
commit 665283cef4
8 changed files with 564 additions and 184 deletions
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84
science/dftbplus/Makefile
View file

@ -1,6 +1,5 @@
PORTNAME= dftbplus
DISTVERSION= 19.1
PORTREVISION= 1
DISTVERSION= 21.2
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
@ -13,55 +12,71 @@ BROKEN_${arch}= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic
.endfor
LIB_DEPENDS= libblas.so:math/blas \
liblapack.so:math/lapack
liblapack.so:math/lapack \
libopenblas.so:math/openblas
RUN_DEPENDS= ${PYNUMPY}
USES= compiler:gcc-c++11-lib fortran gmake python shebangfix
USES= cmake compiler:gcc-c++11-lib fortran python:build shebangfix
USE_LDCONFIG= yes
SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \
external/fypp/bin/fypp utils/test/testlist_to_fypp test/prog/dftb+/bin/tagdiff
external/fypp/bin/fypp utils/test/testlist_to_fypp \
test/app/phonons/bin/tagdiff test/app/dftb+/bin/tagdiff test/app/dftb+/bin/tagdiff
SHEBANG_GLOB= *.py
USE_GITHUB= yes
GH_TUPLE= dftbplus:mpifx:099ff75:mpifx/external/mpifx/origin \
dftbplus:scalapackfx:86cd6e4:scalapackfx/external/scalapackfx/origin \
GH_TUPLE= \
aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \
awvwgk:simple-dftd3:c2f03fe:awvwgk_simple_dftd3/external/s-dftd3/origin \
awvwgk:tblite:dfc761d:awvwgk_tblite/external/tblite/origin \
dftbplus:mpifx:8200a5e:mpifx/external/mpifx/origin \
dftbplus:scalapackfx:0d5750d:scalapackfx/external/scalapackfx/origin \
dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin \
dftbplus:testparams:1601609:testparams/external/slakos/origin
MAKEFILE= makefile
TEST_TARGET= test
dftbplus:testparams:1601609:testparams/external/slakos/origin \
dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \
grimme-lab:mctc-lib:a2f70b0:grimme_lab_mctc_lib/external/mctc-lib/origin \
grimme-lab:mstore:974fb59:grimme_lab_mstore/external/mstore/origin \
grimme-lab:multicharge:dde0d67:grimme_lab_multicharge/external/multicharge/origin \
libmbd:libmbd:95c95b5:libmbd_libmbd/external/mbd/origin \
libnegf:libnegf:c8ed2ca:libnegf_libnegf/external/libnegf/origin \
rk-lindsey:chimes_calculator:98e3653:rk_lindsey_chimes_calculator/external/chimes/origin \
toml-f:toml-f:f066ec6:toml_f_toml_f/external/toml-f/origin
FFLAGS+= -I${LOCALBASE}/include
LDFLAGS+= -llapack -lblas -lgfortran -lm
TEST_TARGET= test # some tests are known to fail: https://github.com/dftbplus/dftbplus/issues/932
MAKE_ARGS= PYTHON=${PYTHON_CMD} FC=${FC} FXX=${FC} LN=${CC} \
INSTALLDIR=${STAGEDIR}${PREFIX} FREEBSD_PYDISTUTILS_INSTALLARGS="${PYDISTUTILS_INSTALLARGS} --root=${STAGEDIR}"
CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING
CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack
BINARY_ALIAS= python=${PYTHON_CMD}
BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
OPTIONS_DEFINE= DFTD3 MPI SOCKETS ARPACK
OPTIONS_DEFAULT= DFTD3 MPI SOCKETS
OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MPI PYTHON SOCKETS
OPTIONS_DEFAULT= CHIMES DFTD3 MPI SOCKETS # PYTHON
OPTIONS_SUB= yes
ARPACK_DESC= Build with ARPACK for large eigenvalue problems
ARPACK_CMAKE_BOOL= WITH_ARPACK
ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng
ARPACK_PREVENTS= MPI # ARPACK is only used in a single-core application
CHIMES_DESC= Build with ChIMES
CHIMES_CMAKE_BOOL= WITH_CHIMES
DFTD3_DESC= Build with libdft3
DFTD3_MAKE_ARGS= WITH_DFTD3=1
DFTD3_MAKE_ARGS_OFF= WITH_DFTD3=0
DFTD3_CMAKE_BOOL= WITH_SDFTD3
MPI_MAKE_ARGS= WITH_MPI=1
MPI_MAKE_ARGS_OFF= WITH_MPI=0
MPI_CMAKE_BOOL= WITH_MPI
MPI_LIB_DEPENDS= libmpich.so:net/mpich \
libscalapack.so:math/scalapack
MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so
PYTHON_USES= python
PYTHON_CMAKE_BOOL= WITH_PYTHON
PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931
SOCKETS_DESC= Build with sockets library
SOCKETS_MAKE_ARGS= WITH_SOCKETS=1
SOCKETS_MAKE_ARGS_OFF= WITH_SOCKETS=0
SOCKETS_CMAKE_BOOL= WITH_SOCKETS
SOCKETS_BINARY_ALIAS= gcc=${CC}
ARPACK_DESC= Build with ARPACK for large eigenvalue problems
ARPACK_MAKE_ARGS= WITH_ARPACK=1
ARPACK_MAKE_ARGS_OFF= WITH_ARPACK=0
ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng
ARPACK_PREVENTS= MPI # ARPACK is only used in a single-core application
MAKE_JOBS_UNSAFE= yes # race conditions when some options are ON
.include <bsd.port.pre.mk>
.if ${GCC_DEFAULT} >= 10
@ -70,11 +85,4 @@ MAKE_JOBS_UNSAFE= yes # race conditions when some options are ON
FFLAGS+= -fallow-argument-mismatch
.endif
post-extract:
@${RM} ${WRKSRC}/external/scalapackfx/origin/test/psyr_result.dat.orig
@cd ${WRKSRC} && ${CP} sys/make.x86_64-linux-gnu make.arch
post-install:
@cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} dftb+ modes waveplot
.include <bsd.port.post.mk>

36
science/dftbplus/distinfo
View file

@ -1,11 +1,33 @@
TIMESTAMP = 1564860270
SHA256 (dftbplus-dftbplus-19.1_GH0.tar.gz) = 4d07f5c6102f06999d8cfdb1d17f5b59f9f2b804697f14b3bc562e3ea094b8a8
SIZE (dftbplus-dftbplus-19.1_GH0.tar.gz) = 3437908
SHA256 (dftbplus-mpifx-099ff75_GH0.tar.gz) = 444d5f73eb112a9bb8e225e394aa5cd52406c69e652fd39a491fff696f5f8573
SIZE (dftbplus-mpifx-099ff75_GH0.tar.gz) = 59513
SHA256 (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 81e6330f392d3766199f646877e3fd2fe2bf2be6da26b3163a8fdb6a51ff88f1
SIZE (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 71360
TIMESTAMP = 1641708899
SHA256 (dftbplus-dftbplus-21.2_GH0.tar.gz) = e73aa698ff951b59f7fe2ea027b292bae16abf545c9fdbb11b5b5127f04a3c10
SIZE (dftbplus-dftbplus-21.2_GH0.tar.gz) = 6363419
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-dftd3-lib-00504a9_GH0.tar.gz) = b6d891320139d7b41029ddaa389eb92878a2f55be065fdc438d199e7e0414cbb
SIZE (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = 575172
SHA256 (dftbplus-testparams-1601609_GH0.tar.gz) = 3bbf8941d9339a5ed93e98c967ce965dfc6f2108c6c4ca536c71b7002ba2a1f2
SIZE (dftbplus-testparams-1601609_GH0.tar.gz) = 5255839
SHA256 (dftd4-dftd4-1189af7_GH0.tar.gz) = 091e42c2eac683f0d05ae27afc4ec3e178e281abb035201ac46501e4968bd974
SIZE (dftd4-dftd4-1189af7_GH0.tar.gz) = 221077
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

15
science/dftbplus/files/patch-cmake_Modules_FindCustomBlas.cmake Normal file
View file

@ -0,0 +1,15 @@
- 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

53
science/dftbplus/files/patch-make.arch
View file

@ -1,53 +0,0 @@
--- make.arch.orig 2019-08-03 19:28:08 UTC
+++ make.arch
@@ -18,12 +18,12 @@ FXX = mpifort
CC = gcc
# Compiler options
-FXXOPT = -O2 -funroll-all-loops -fopenmp -fall-intrinsics
-CCOPT = -O2 -funroll-all-loops
+FXXOPT = $(FFLAGS) -funroll-all-loops -fopenmp -fall-intrinsics
+CCOPT = $(CFLAGS) -funroll-all-loops
# Linker
LN = $(FXX)
-LNOPT = -fopenmp
+LNOPT = $(LDFLAGS) -fopenmp
# How to link specific libraries
@@ -75,12 +75,12 @@ FXX = gfortran
CC = gcc
# Compiler options
-FXXOPT = -O2 -funroll-all-loops -fopenmp -fall-intrinsics
-CCOPT = -O2 -funroll-all-loops
+FXXOPT = $(FFLAGS) -funroll-all-loops -fopenmp -fall-intrinsics
+CCOPT = $(CFLAGS) -funroll-all-loops
# Linker
LN = $(FXX)
-LNOPT = -fopenmp
+LNOPT = $(LDFLAGS) -fopenmp
# GPU extra settings
ifeq ($(strip $(WITH_GPU)),1)
@@ -159,14 +159,14 @@ ARPACK_NEEDS_LAPACK = 0
# Override options for different DEBUG modes
ifeq ($(strip $(DEBUG)),1)
OTHERLIBS =
- FXXOPT = -fopenmp -g -Wall -pedantic -fall-intrinsics #-std=f2008
- CCOPT = -g -Wall -pedantic
+ FXXOPT = $(FFLAGS) -fopenmp -g -Wall -pedantic -fall-intrinsics #-std=f2008
+ CCOPT = $(CFLAGS) -g -Wall -pedantic
endif
ifeq ($(strip $(DEBUG)),2)
OTHERLIBS =
- FXXOPT = -fopenmp -g -Wall -pedantic -fbounds-check #-std=f2008
+ FXXOPT = $(FFLAGS) -fopenmp -g -Wall -pedantic -fbounds-check #-std=f2008
FXXOPT += -Wno-unused-variable -Wno-unused-dummy-argument -Wno-unused-function -Wno-uninitialized
FXXOPT += -fall-intrinsics
- CCOPT = -g -Wall -pedantic -fbounds-check
+ CCOPT = $(CFLAGS) -g -Wall -pedantic -fbounds-check
endif

13
science/dftbplus/files/patch-make.config
View file

@ -1,13 +0,0 @@
--- make.config.orig 2018-08-17 17:13:08 UTC
+++ make.config
@@ -55,8 +55,8 @@ COMPILE_DFTD3 := 1
# Set the compile time include and the link time library options for
# dftd3-lib. Ignored if WITH_DFTD3 has been disabled or COMPILE_DFTD3 enabled.
-DFTD3_INCS := -I/usr/local/include/dftd3-lib
-DFTD3_LIBS := -L/usr/local/lib -ldftd3
+DFTD3_INCS := -I$(PREFIX)/include/dftd3-lib
+DFTD3_LIBS := -L$(PREFIX)/lib -ldftd3
# Link time library options for linking ARPACK. Ignored if WITH_ARPACK was
# disabled.

24
science/dftbplus/files/patch-makefile
View file

@ -1,24 +0,0 @@
--- makefile.orig 2019-08-03 19:41:26 UTC
+++ makefile
@@ -20,9 +20,11 @@ ifeq ($(strip $(WITH_TRANSPORT)),1)
default: setupgeom transporttools
endif
misc: misc_skderivs misc_slakovalue
-all: default misc
+all: print-WITH_DFTD3 print-WITH_MPI print-WITH_SOCKETS print-WITH_ARPACK default misc
api: api_mm
+print-% : ; @echo "Build variable: " $* = $($*)
+
.PHONY: install install_misc install_all install_api
install: install_dftb+ install_modes install_waveplot install_dptools
ifeq ($(strip $(WITH_TRANSPORT)),1)
@@ -203,7 +205,7 @@ PYTHON := python
.PHONY: install_dptools
install_dptools:
cd $(ROOT)/tools/dptools \
- && $(PYTHON) setup.py install --prefix $(INSTALLDIR)
+ && $(PYTHON) setup.py install $(FREEBSD_PYDISTUTILS_INSTALLARGS)
.PHONY: install_tools_misc

2
science/dftbplus/pkg-descr
View file

@ -6,4 +6,4 @@ two orders of magnitude in speed.
DFTB+ can be used either as a standalone application or embeded it into other
academic or commercial simulation packages as a library.
WWW: https://www.dftbplus.org/
WWW: https://dftbplus.org/

521
science/dftbplus/pkg-plist
View file

@ -1,51 +1,476 @@
bin/calc_timeprop_maxpoldir
bin/calc_timeprop_spectrum
bin/dftb+
bin/dp_bands
bin/dp_dos
bin/gen2cif
bin/gen2xyz
bin/makecube
bin/integvalue
%%DFTD3%%bin/mctc-convert
bin/modes
bin/repeatgen
bin/straingen
%%DFTD3%%bin/mstore-fortranize
%%DFTD3%%bin/mstore-info
bin/polyvalue
bin/printunits
%%DFTD3%%bin/s-dftd3
bin/skderivs
bin/splvalue
bin/waveplot
bin/xyz2gen
%%PYTHON_SITELIBDIR%%/dptools-19.1-py%%PYTHON_VER%%.egg-info
%%PYTHON_SITELIBDIR%%/dptools/__init__.py
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/__init__.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/__init__.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/bandout.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/bandout.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/cif.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/cif.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/common.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/common.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/gen.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/gen.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/geometry.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/geometry.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/grids.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/grids.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/gridsio.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/gridsio.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/xyz.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/__pycache__/xyz.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/bandout.py
%%PYTHON_SITELIBDIR%%/dptools/cif.py
%%PYTHON_SITELIBDIR%%/dptools/common.py
%%PYTHON_SITELIBDIR%%/dptools/gen.py
%%PYTHON_SITELIBDIR%%/dptools/geometry.py
%%PYTHON_SITELIBDIR%%/dptools/grids.py
%%PYTHON_SITELIBDIR%%/dptools/gridsio.py
%%PYTHON_SITELIBDIR%%/dptools/scripts/__init__.py
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/__init__.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/__init__.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/common.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/common.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/repeatgen.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/repeatgen.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/straingen.cpython-%%PYTHON_SUFFIX%%.opt-1.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/straingen.cpython-%%PYTHON_SUFFIX%%.pyc
%%PYTHON_SITELIBDIR%%/dptools/scripts/common.py
%%PYTHON_SITELIBDIR%%/dptools/scripts/repeatgen.py
%%PYTHON_SITELIBDIR%%/dptools/scripts/straingen.py
%%PYTHON_SITELIBDIR%%/dptools/xyz.py
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
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
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_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
include/dftbplus/modfiles/dftbp_common_optarg.mod
include/dftbplus/modfiles/dftbp_common_schedule.mod
include/dftbplus/modfiles/dftbp_common_status.mod
include/dftbplus/modfiles/dftbp_common_timer.mod
include/dftbplus/modfiles/dftbp_common_timerarray.mod
include/dftbplus/modfiles/dftbp_common_unitconversion.mod
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_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
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_densitymatrix.mod
include/dftbplus/modfiles/dftbp_dftb_determinants.mod
include/dftbplus/modfiles/dftbp_dftb_dftbplusu.mod
include/dftbplus/modfiles/dftbp_dftb_dftd3param.mod
include/dftbplus/modfiles/dftbp_dftb_dftd4param.mod
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
include/dftbplus/modfiles/dftbp_dftb_dispslaterkirkw.mod
include/dftbplus/modfiles/dftbp_dftb_dispuff.mod
include/dftbplus/modfiles/dftbp_dftb_dispuffdata.mod
include/dftbplus/modfiles/dftbp_dftb_elecconstraints.mod
include/dftbplus/modfiles/dftbp_dftb_elstatpot.mod
include/dftbplus/modfiles/dftbp_dftb_encharges.mod
include/dftbplus/modfiles/dftbp_dftb_energytypes.mod
include/dftbplus/modfiles/dftbp_dftb_etemp.mod
include/dftbplus/modfiles/dftbp_dftb_extcharges.mod
include/dftbplus/modfiles/dftbp_dftb_extfields.mod
include/dftbplus/modfiles/dftbp_dftb_forces.mod
include/dftbplus/modfiles/dftbp_dftb_getenergies.mod
include/dftbplus/modfiles/dftbp_dftb_h5correction.mod
include/dftbplus/modfiles/dftbp_dftb_halogenx.mod
include/dftbplus/modfiles/dftbp_dftb_hamiltonian.mod
include/dftbplus/modfiles/dftbp_dftb_nonscc.mod
include/dftbplus/modfiles/dftbp_dftb_onsitecorrection.mod
include/dftbplus/modfiles/dftbp_dftb_orbitalequiv.mod
include/dftbplus/modfiles/dftbp_dftb_periodic.mod
include/dftbplus/modfiles/dftbp_dftb_pmlocalisation.mod
include/dftbplus/modfiles/dftbp_dftb_populations.mod
include/dftbplus/modfiles/dftbp_dftb_potentials.mod
include/dftbplus/modfiles/dftbp_dftb_rangeseparated.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_chimesrep.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_pairrepulsive.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_polyrep.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsive.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsivecont.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsivelist.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_splinerep.mod
include/dftbplus/modfiles/dftbp_dftb_repulsive_twobodyrep.mod
include/dftbplus/modfiles/dftbp_dftb_scc.mod
include/dftbplus/modfiles/dftbp_dftb_sccinit.mod
include/dftbplus/modfiles/dftbp_dftb_shift.mod
include/dftbplus/modfiles/dftbp_dftb_shortgamma.mod
include/dftbplus/modfiles/dftbp_dftb_shortgammafuncs.mod
include/dftbplus/modfiles/dftbp_dftb_simpledftd3.mod
include/dftbplus/modfiles/dftbp_dftb_sk.mod
include/dftbplus/modfiles/dftbp_dftb_slakocont.mod
include/dftbplus/modfiles/dftbp_dftb_slakoeqgrid.mod
include/dftbplus/modfiles/dftbp_dftb_sparse2dense.mod
include/dftbplus/modfiles/dftbp_dftb_spin.mod
include/dftbplus/modfiles/dftbp_dftb_spinorbit.mod
include/dftbplus/modfiles/dftbp_dftb_stress.mod
include/dftbplus/modfiles/dftbp_dftb_thirdorder.mod
include/dftbplus/modfiles/dftbp_dftb_uniquehubbard.mod
include/dftbplus/modfiles/dftbp_dftb_vdwdata.mod
include/dftbplus/modfiles/dftbp_dftbplus_eigenvects.mod
include/dftbplus/modfiles/dftbp_dftbplus_elstattypes.mod
include/dftbplus/modfiles/dftbp_dftbplus_forcetypes.mod
include/dftbplus/modfiles/dftbp_dftbplus_hsdhelpers.mod
include/dftbplus/modfiles/dftbp_dftbplus_initprogram.mod
include/dftbplus/modfiles/dftbp_dftbplus_input_geoopt.mod
include/dftbplus/modfiles/dftbp_dftbplus_inputconversion.mod
include/dftbplus/modfiles/dftbp_dftbplus_inputdata.mod
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_parser.mod
include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotgen.mod
include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotgenc.mod
include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotproxy.mod
include/dftbplus/modfiles/dftbp_dftbplus_specieslist.mod
include/dftbplus/modfiles/dftbp_dftbplus_transportio.mod
include/dftbplus/modfiles/dftbp_elecsolvers_elecsolvers.mod
include/dftbplus/modfiles/dftbp_elecsolvers_elecsolvertypes.mod
include/dftbplus/modfiles/dftbp_elecsolvers_elsicsc.mod
include/dftbplus/modfiles/dftbp_elecsolvers_elsisolver.mod
include/dftbplus/modfiles/dftbp_extlibs_arpack.mod
include/dftbplus/modfiles/dftbp_extlibs_blas.mod
include/dftbplus/modfiles/dftbp_extlibs_chimes.mod
include/dftbplus/modfiles/dftbp_extlibs_ddcosmo.mod
include/dftbplus/modfiles/dftbp_extlibs_dftd4refs.mod
include/dftbplus/modfiles/dftbp_extlibs_elsiiface.mod
%%SOCKETS%%include/dftbplus/modfiles/dftbp_extlibs_fsockets.mod
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
include/dftbplus/modfiles/dftbp_extlibs_plumed.mod
include/dftbplus/modfiles/dftbp_extlibs_poisson.mod
include/dftbplus/modfiles/dftbp_extlibs_scalapackfx.mod
include/dftbplus/modfiles/dftbp_extlibs_sdftd3.mod
include/dftbplus/modfiles/dftbp_extlibs_tblite.mod
include/dftbplus/modfiles/dftbp_extlibs_xmlf90.mod
include/dftbplus/modfiles/dftbp_geoopt_conjgrad.mod
include/dftbplus/modfiles/dftbp_geoopt_filter.mod
include/dftbplus/modfiles/dftbp_geoopt_fire.mod
include/dftbplus/modfiles/dftbp_geoopt_gdiis.mod
include/dftbplus/modfiles/dftbp_geoopt_geoopt.mod
include/dftbplus/modfiles/dftbp_geoopt_lbfgs.mod
include/dftbplus/modfiles/dftbp_geoopt_lbfgs2.mod
include/dftbplus/modfiles/dftbp_geoopt_linemin.mod
include/dftbplus/modfiles/dftbp_geoopt_optimizer.mod
include/dftbplus/modfiles/dftbp_geoopt_package.mod
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_formatout.mod
include/dftbplus/modfiles/dftbp_io_hsdparser.mod
include/dftbplus/modfiles/dftbp_io_hsdutils.mod
include/dftbplus/modfiles/dftbp_io_hsdutils2.mod
include/dftbplus/modfiles/dftbp_io_indexselection.mod
include/dftbplus/modfiles/dftbp_io_intrinsicpr.mod
%%SOCKETS%%include/dftbplus/modfiles/dftbp_io_ipisocket.mod
include/dftbplus/modfiles/dftbp_io_logger.mod
include/dftbplus/modfiles/dftbp_io_message.mod
include/dftbplus/modfiles/dftbp_io_taggedoutput.mod
include/dftbplus/modfiles/dftbp_io_tokenreader.mod
include/dftbplus/modfiles/dftbp_io_xmlutils.mod
include/dftbplus/modfiles/dftbp_math_angmomentum.mod
include/dftbplus/modfiles/dftbp_math_bisect.mod
include/dftbplus/modfiles/dftbp_math_blasroutines.mod
include/dftbplus/modfiles/dftbp_math_degeneracy.mod
include/dftbplus/modfiles/dftbp_math_determinant.mod
include/dftbplus/modfiles/dftbp_math_duplicate.mod
include/dftbplus/modfiles/dftbp_math_eigensolver.mod
include/dftbplus/modfiles/dftbp_math_erfcalc.mod
include/dftbplus/modfiles/dftbp_math_errorfunction.mod
include/dftbplus/modfiles/dftbp_math_f08math.mod
include/dftbplus/modfiles/dftbp_math_factorial.mod
include/dftbplus/modfiles/dftbp_math_hermite.mod
include/dftbplus/modfiles/dftbp_math_interpolation.mod
include/dftbplus/modfiles/dftbp_math_lapackroutines.mod
include/dftbplus/modfiles/dftbp_math_qm.mod
include/dftbplus/modfiles/dftbp_math_quaternions.mod
include/dftbplus/modfiles/dftbp_math_randomgenpool.mod
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_md_andersentherm.mod
include/dftbplus/modfiles/dftbp_md_berendsentherm.mod
include/dftbplus/modfiles/dftbp_md_dummytherm.mod
include/dftbplus/modfiles/dftbp_md_extlagrangian.mod
include/dftbplus/modfiles/dftbp_md_mdcommon.mod
include/dftbplus/modfiles/dftbp_md_mdintegrator.mod
include/dftbplus/modfiles/dftbp_md_nhctherm.mod
include/dftbplus/modfiles/dftbp_md_tempprofile.mod
include/dftbplus/modfiles/dftbp_md_thermostat.mod
include/dftbplus/modfiles/dftbp_md_velocityverlet.mod
include/dftbplus/modfiles/dftbp_md_xlbomd.mod
include/dftbplus/modfiles/dftbp_mixer_andersonmixer.mod
include/dftbplus/modfiles/dftbp_mixer_broydenmixer.mod
include/dftbplus/modfiles/dftbp_mixer_diismixer.mod
include/dftbplus/modfiles/dftbp_mixer_mixer.mod
include/dftbplus/modfiles/dftbp_mixer_simplemixer.mod
include/dftbplus/modfiles/dftbp_mmapi.mod
include/dftbplus/modfiles/dftbp_poisson_bulkpot.mod
include/dftbplus/modfiles/dftbp_poisson_fancybc.mod
include/dftbplus/modfiles/dftbp_poisson_gallocation.mod
include/dftbplus/modfiles/dftbp_poisson_gewald.mod
include/dftbplus/modfiles/dftbp_poisson_mpi_poisson.mod
include/dftbplus/modfiles/dftbp_poisson_parameters.mod
include/dftbplus/modfiles/dftbp_poisson_parcheck.mod
include/dftbplus/modfiles/dftbp_poisson_poisson.mod
include/dftbplus/modfiles/dftbp_poisson_structure.mod
include/dftbplus/modfiles/dftbp_reks_reks.mod
include/dftbplus/modfiles/dftbp_reks_rekscommon.mod
include/dftbplus/modfiles/dftbp_reks_rekscpeqn.mod
include/dftbplus/modfiles/dftbp_reks_reksen.mod
include/dftbplus/modfiles/dftbp_reks_reksfon.mod
include/dftbplus/modfiles/dftbp_reks_reksgrad.mod
include/dftbplus/modfiles/dftbp_reks_reksinterface.mod
include/dftbplus/modfiles/dftbp_reks_reksio.mod
include/dftbplus/modfiles/dftbp_reks_reksproperty.mod
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_gbsafile.mod
include/dftbplus/modfiles/dftbp_solvation_sasa.mod
include/dftbplus/modfiles/dftbp_solvation_solvation.mod
include/dftbplus/modfiles/dftbp_solvation_solvdata.mod
include/dftbplus/modfiles/dftbp_solvation_solventdata.mod
include/dftbplus/modfiles/dftbp_solvation_solvinput.mod
include/dftbplus/modfiles/dftbp_solvation_solvparser.mod
include/dftbplus/modfiles/dftbp_timedep_dynamicsrestart.mod
include/dftbplus/modfiles/dftbp_timedep_linresp.mod
include/dftbplus/modfiles/dftbp_timedep_linrespcommon.mod
include/dftbplus/modfiles/dftbp_timedep_linrespgrad.mod
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
include/dftbplus/modfiles/dftbp_type_commontypes.mod
include/dftbplus/modfiles/dftbp_type_densedescr.mod
include/dftbplus/modfiles/dftbp_type_dynneighlist.mod
include/dftbplus/modfiles/dftbp_type_integral.mod
include/dftbplus/modfiles/dftbp_type_latpointiter.mod
include/dftbplus/modfiles/dftbp_type_linkedlist.mod
include/dftbplus/modfiles/dftbp_type_linkedlisti0.mod
include/dftbplus/modfiles/dftbp_type_linkedlisti1.mod
include/dftbplus/modfiles/dftbp_type_linkedlistlc0.mod
include/dftbplus/modfiles/dftbp_type_linkedlistmc0.mod
include/dftbplus/modfiles/dftbp_type_linkedlistr0.mod
include/dftbplus/modfiles/dftbp_type_linkedlistr1.mod
include/dftbplus/modfiles/dftbp_type_linkedlistr2.mod
include/dftbplus/modfiles/dftbp_type_linkedlists0.mod
include/dftbplus/modfiles/dftbp_type_multipole.mod
include/dftbplus/modfiles/dftbp_type_oldskdata.mod
include/dftbplus/modfiles/dftbp_type_orbitals.mod
include/dftbplus/modfiles/dftbp_type_parallelks.mod
include/dftbplus/modfiles/dftbp_type_typegeometry.mod
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
include/dftbplus/modfiles/xmlf90_debug.mod
include/dftbplus/modfiles/xmlf90_dictionary.mod
include/dftbplus/modfiles/xmlf90_dom_attribute.mod
include/dftbplus/modfiles/xmlf90_dom_debug.mod
include/dftbplus/modfiles/xmlf90_dom_document.mod
include/dftbplus/modfiles/xmlf90_dom_element.mod
include/dftbplus/modfiles/xmlf90_dom_error.mod
include/dftbplus/modfiles/xmlf90_dom_namednodemap.mod
include/dftbplus/modfiles/xmlf90_dom_node.mod
include/dftbplus/modfiles/xmlf90_dom_nodelist.mod
include/dftbplus/modfiles/xmlf90_dom_parse.mod
include/dftbplus/modfiles/xmlf90_dom_types.mod
include/dftbplus/modfiles/xmlf90_dom_utils.mod
include/dftbplus/modfiles/xmlf90_elstack.mod
include/dftbplus/modfiles/xmlf90_entities.mod
include/dftbplus/modfiles/xmlf90_flib_dom.mod
include/dftbplus/modfiles/xmlf90_flib_sax.mod
include/dftbplus/modfiles/xmlf90_flib_wxml.mod
include/dftbplus/modfiles/xmlf90_fsm.mod
include/dftbplus/modfiles/xmlf90_io.mod
include/dftbplus/modfiles/xmlf90_reader.mod
include/dftbplus/modfiles/xmlf90_strings.mod
include/dftbplus/modfiles/xmlf90_wxml_buffer.mod
include/dftbplus/modfiles/xmlf90_wxml_core.mod
include/dftbplus/modfiles/xmlf90_wxml_dictionary.mod
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
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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
lib/cmake/dftbplus/Modules/FindCustomScalapack.cmake
lib/cmake/dftbplus/Modules/Findelsi.cmake
lib/cmake/dftbplus/dftbplus-config-version.cmake
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lib/cmake/dftbplus/dftbplus-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/dftbplus/dftbplus-targets.cmake
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lib/cmake/mpifx/mpifx-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/mpifx/mpifx-targets.cmake
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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
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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
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lib/libmudpack.so
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lib/libscalapackfx.so
libdata/pkgconfig/dftbplus.pc
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libdata/pkgconfig/scalapackfx.pc