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(8.16.1/8.16.1) with ESMTP id 20GGVts7004099; Sun, 16 Jan 2022 16:31:55 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 20GGVthj004098; Sun, 16 Jan 2022 16:31:55 GMT (envelope-from git) Date: Sun, 16 Jan 2022 16:31:55 GMT Message-Id: <202201161631.20GGVthj004098@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 665283cef484 - main - science/dftbplus: Update 19.1 -> 21.2 List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 665283cef4841a45c0c704c690f26303ce167d13 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1642350715; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=XA0mty/pAfldoq/xVzH8IIgReuTsa900JVINNQ7SeAw=; b=eMdIun6r0q+WHmcLdZ3TZPtZDQCDBMX9RhfKuNNin5aJlH20yBWC/tsnDwO+Xxma3MNGM2 O9I8oq6WIPbbxSdcOGIaoGwc9r299K535almoAk9QjVhEaUQI0wnTD9tmWksBOHoHAiTdG KC6Uwpfw96HootJ3YtUA1qnENxlFAqFTfL74GWvxX0r+5+uNT8D3qJ5IO8JN5gdfoEF45s ci+G5+pagOfBdXVWFBzkMkDbfbe8CZTrIvcN7amhAV5kWdK05jTVqFRwawPef3uBcVSpad HUgHPLNxFOPAsf7fvCkvWOe1uNbcHdIINlqTTFZyqnRmdMrj69KuUDSd/GgFug== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1642350715; a=rsa-sha256; cv=none; b=BS1EQn0J18txFc7kxcVXZgPTmy3go0RoaDssqmwUkXxMCl+MPOaEnoUI9r+uV7fQ/ww+J8 9QTvk5W7VZku8rVHs7hC/cEVfBTRlqr56XFnayEDx08kMj2UmwoEzbELBv5nTDG9Nou8EK CjwxGDxqHZ3DDn0A68+oVkBVj6AkugC9LXo6WehlvK44L+VruhrYrRzQfPCBBA6KZRTduV Ij9yqkXpLjAJ3VzqyBQ+9aeHf39ALkF8wVkS0LXR8H0VpkhmoxEtBsSx689zy2jJHvF7Lp Jq81cJExpy/fYcuyyOswvG1hWXwKrmGdjFQdiVjpUuKLNO/rlk5isDS8rPJa7w== ARC-Authentication-Results: i=1; mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=665283cef4841a45c0c704c690f26303ce167d13 commit 665283cef4841a45c0c704c690f26303ce167d13 Author: Yuri Victorovich AuthorDate: 2022-01-16 16:05:49 +0000 Commit: Yuri Victorovich 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 .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 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 -%%PYTHON_SITELIBDIR%%/dptools/scripts/__pycache__/__init__.cpython-%%PYTHON_SUFFIX%%.pyc 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+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 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