git: 665283cef484 - main - science/dftbplus: Update 19.1 -> 21.2
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Date: Sun, 16 Jan 2022 16:31:55 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=665283cef4841a45c0c704c690f26303ce167d13
commit 665283cef4841a45c0c704c690f26303ce167d13
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-01-16 16:05:49 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-01-16 16:31:51 +0000
science/dftbplus: Update 19.1 -> 21.2
---
science/dftbplus/Makefile | 84 ++--
science/dftbplus/distinfo | 36 +-
.../files/patch-cmake_Modules_FindCustomBlas.cmake | 15 +
science/dftbplus/files/patch-make.arch | 53 ---
science/dftbplus/files/patch-make.config | 13 -
science/dftbplus/files/patch-makefile | 24 -
science/dftbplus/pkg-descr | 2 +-
science/dftbplus/pkg-plist | 521 +++++++++++++++++++--
8 files changed, 564 insertions(+), 184 deletions(-)
diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile
index f5f85d27dd42..a729b5abdd43 100644
--- a/science/dftbplus/Makefile
+++ b/science/dftbplus/Makefile
@@ -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
+
+TEST_TARGET= test # some tests are known to fail: https://github.com/dftbplus/dftbplus/issues/932
+
+CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING
+CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack
-FFLAGS+= -I${LOCALBASE}/include
-LDFLAGS+= -llapack -lblas -lgfortran -lm
+BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
-MAKE_ARGS= PYTHON=${PYTHON_CMD} FC=${FC} FXX=${FC} LN=${CC} \
- INSTALLDIR=${STAGEDIR}${PREFIX} FREEBSD_PYDISTUTILS_INSTALLARGS="${PYDISTUTILS_INSTALLARGS} --root=${STAGEDIR}"
+OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MPI PYTHON SOCKETS
+OPTIONS_DEFAULT= CHIMES DFTD3 MPI SOCKETS # PYTHON
+OPTIONS_SUB= yes
-BINARY_ALIAS= python=${PYTHON_CMD}
+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
-OPTIONS_DEFINE= DFTD3 MPI SOCKETS ARPACK
-OPTIONS_DEFAULT= DFTD3 MPI SOCKETS
+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>
diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo
index 0cb83288e871..e316c095f0bc 100644
--- a/science/dftbplus/distinfo
+++ b/science/dftbplus/distinfo
@@ -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
diff --git a/science/dftbplus/files/patch-cmake_Modules_FindCustomBlas.cmake b/science/dftbplus/files/patch-cmake_Modules_FindCustomBlas.cmake
new file mode 100644
index 000000000000..1f25182c12db
--- /dev/null
+++ b/science/dftbplus/files/patch-cmake_Modules_FindCustomBlas.cmake
@@ -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
diff --git a/science/dftbplus/files/patch-make.arch b/science/dftbplus/files/patch-make.arch
deleted file mode 100644
index 6940393a9c25..000000000000
--- a/science/dftbplus/files/patch-make.arch
+++ /dev/null
@@ -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 = $(CFLAGS) -g -Wall -pedantic -fbounds-check
- endif
diff --git a/science/dftbplus/files/patch-make.config b/science/dftbplus/files/patch-make.config
deleted file mode 100644
index 4d1017f35573..000000000000
--- a/science/dftbplus/files/patch-make.config
+++ /dev/null
@@ -1,13 +0,0 @@
---- make.config.orig 2018-08-17 17:13:08 UTC
-+++ make.config
-@@ -55,8 +55,8 @@ COMPILE_DFTD3 := 1
-
- # Set the compile time include and the link time library options for
- # dftd3-lib. Ignored if WITH_DFTD3 has been disabled or COMPILE_DFTD3 enabled.
--DFTD3_INCS := -I/usr/local/include/dftd3-lib
--DFTD3_LIBS := -L/usr/local/lib -ldftd3
-+DFTD3_INCS := -I$(PREFIX)/include/dftd3-lib
-+DFTD3_LIBS := -L$(PREFIX)/lib -ldftd3
-
- # Link time library options for linking ARPACK. Ignored if WITH_ARPACK was
- # disabled.
diff --git a/science/dftbplus/files/patch-makefile b/science/dftbplus/files/patch-makefile
deleted file mode 100644
index b577750cc64a..000000000000
--- a/science/dftbplus/files/patch-makefile
+++ /dev/null
@@ -1,24 +0,0 @@
---- makefile.orig 2019-08-03 19:41:26 UTC
-+++ makefile
-@@ -20,9 +20,11 @@ ifeq ($(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
diff --git a/science/dftbplus/pkg-descr b/science/dftbplus/pkg-descr
index 3e3a7d741ade..a5ecdd4e7e4f 100644
--- a/science/dftbplus/pkg-descr
+++ b/science/dftbplus/pkg-descr
@@ -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/
diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist
index 5900d24350c4..6cee24f68e77 100644
--- a/science/dftbplus/pkg-plist
+++ b/science/dftbplus/pkg-plist
@@ -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
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+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
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+include/dftbplus/modfiles/dftbp_common_blacsenv.mod
+include/dftbplus/modfiles/dftbp_common_coherence.mod
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+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
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+include/dftbplus/modfiles/dftbp_common_status.mod
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+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
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+include/dftbplus/modfiles/dftbp_extlibs_poisson.mod
+include/dftbplus/modfiles/dftbp_extlibs_scalapackfx.mod
+include/dftbplus/modfiles/dftbp_extlibs_sdftd3.mod
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+include/dftbplus/modfiles/dftbp_geoopt_gdiis.mod
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+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
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+include/dftbplus/modfiles/dftbp_math_blasroutines.mod
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+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
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+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
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+include/dftbplus/modfiles/dftbp_poisson_structure.mod
+include/dftbplus/modfiles/dftbp_reks_reks.mod
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+include/dftbplus/modfiles/dftbp_reks_rekscpeqn.mod
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+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
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+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
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+include/dftbplus/modfiles/dftbp_type_commontypes.mod
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+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
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+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
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+include/dftbplus/modfiles/scalapack_module.mod
+include/dftbplus/modfiles/scalapackfx_common_module.mod
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