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science/erkale: Please approve flavorization: serial and parallel
Allow to concurrently build and install both serial and parallel versions. Approved by: portmgr Differential Revision: D18315
This commit is contained in:
Yuri Victorovich
parent
a2b0c569da
commit
f54c1e0a0b
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=487568
@ -1,10 +1,9 @@
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# $FreeBSD$
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PORTNAME= erkale
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DISTVERSION= g20181009
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PORTREVISION= 2
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DISTVERSION= g20181121
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PORTREVISION= 3
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CATEGORIES= science
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DIST_SUBDIR= ${PORTNAME}${PKGNAMESUFFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Quantum chemistry program to solve the electronic structure of atoms
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@ -21,20 +20,55 @@ LIB_DEPENDS= libderiv.so:science/libint \
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libsz.so:science/szip \
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libxc.so:science/libxc
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USES= cmake:outsource,noninja fortran localbase:ldflags pkgconfig
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FLAVORS= serial parallel
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FLAVOR?= ${FLAVORS:[1]}
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serial_PKGNAMESUFFIX= -serial
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USES= cmake:outsource,noninja fortran pkgconfig
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USE_GITHUB= yes
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GH_ACCOUNT= susilehtola
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GH_TAGNAME= f1e1ebc
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GH_TAGNAME= 0927d8c
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USE_LDCONFIG= yes
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TEST_TARGET= test # some tests fail: https://github.com/susilehtola/erkale/issues/29
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TEST_TARGET= test
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CMAKE_ARGS= -DLAPACK_LIBRARIES=-lopenblas -DBLAS_LIBRARIES=-lopenblasp
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CMAKE_ON= BUILD_SHARED_LIBS
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OPTIONS_DEFINE= OPENMP
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PLIST_SUB= SUFFIX="${SUFFIX}"
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OPENMP_CMAKE_BOOL= USE_OPENMP
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OPENMP_BROKEN= cmake can't fine OpenMP, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=223678
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.if ${FLAVOR} == serial
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CMAKE_OFF= USE_OPENMP
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.else # parallel
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CMAKE_ON+= USE_OPENMP
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LIB_DEPENDS+= libomp.so:devel/openmp
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SUFFIX= _omp
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.endif
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OPTIONS_SINGLE= LINALG
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OPTIONS_SINGLE_LINALG= NETLIB OPENBLAS
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OPTIONS_DEFAULT= NETLIB
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LINALG_DESC= Linear algebra library
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NETLIB_USES= blaslapack:netlib
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NETLIB_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-llapack -DBLAS_LIBRARIES:STRING=-lblas
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NETLIB_LDFLAGS= ${LOCALBASE}/lib/libcblas.so ${LOCALBASE}/lib/liblapack.so ${LOCALBASE}/lib/libblas.so
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NETLIB_LIB_DEPENDS= libcblas.so:math/cblas
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OPENBLAS_USES= blaslapack:openblas
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OPENBLAS_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-lopenblas -DBLAS_LIBRARIES:STRING=-lopenblasp
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xOPENBLAS_BROKEN= hits the number of threads limit: https://github.com/xianyi/OpenBLAS/issues/1882
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# use clang from ports because cmake can't find OpenMP with base clang, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=223678
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# have the same compiler for both serial and parallel flavors so that performance numbers can be compared
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BUILD_DEPENDS+= clang${LLVM_DEFAULT}:devel/llvm${LLVM_DEFAULT}
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CPP= clang-cpp${LLVM_DEFAULT}
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CC= clang${LLVM_DEFAULT}
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CXX= clang++${LLVM_DEFAULT}
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.if ${FLAVOR} == parallel
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post-install:
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@${MV} ${STAGEDIR}${PREFIX}/include/erkale ${STAGEDIR}${PREFIX}/include/erkale${SUFFIX}
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@${MV} ${STAGEDIR}${PREFIX}/bin/erkale_bastool ${STAGEDIR}${PREFIX}/bin/erkale_bastool${SUFFIX}
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.endif
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.include <bsd.port.mk>
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@ -1,3 +1,3 @@
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TIMESTAMP = 1540094810
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SHA256 (erkale/susilehtola-erkale-g20181009-f1e1ebc_GH0.tar.gz) = 4d4eafae933c61e98326a94fa99de060ab2b7929390adb16e5d7fef874a44857
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SIZE (erkale/susilehtola-erkale-g20181009-f1e1ebc_GH0.tar.gz) = 33623728
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TIMESTAMP = 1542835027
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SHA256 (susilehtola-erkale-g20181121-0927d8c_GH0.tar.gz) = d5b76b05e8b3cbb2abe688e5f493abc61102cc41daa5d6ac65563384b6c4c6c0
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SIZE (susilehtola-erkale-g20181121-0927d8c_GH0.tar.gz) = 109987868
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@ -1,91 +1,92 @@
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bin/erkale
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bin/erkale_adf_emd
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bin/erkale_bastool
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bin/erkale_casida
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bin/erkale_copt
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bin/erkale_copt_plateau
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bin/erkale_cube
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bin/erkale_emd
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bin/erkale_fchkpt
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bin/erkale_geom
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bin/erkale_loc
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bin/erkale_pop
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bin/erkale_slaterfit
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bin/erkale_xrs
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include/erkale/bader.h
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include/erkale/badergrid.h
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include/erkale/basis.h
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include/erkale/basislibrary.h
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include/erkale/boys.h
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include/erkale/broyden.h
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include/erkale/casida/casida.h
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include/erkale/casida/casida_grid.h
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include/erkale/chebyshev.h
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include/erkale/checkpoint.h
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include/erkale/completeness/completeness_profile.h
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include/erkale/completeness/optimize_completeness.h
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include/erkale/density_fitting.h
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include/erkale/dftfuncs.h
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include/erkale/dftgrid.h
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include/erkale/diis.h
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include/erkale/elements.h
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include/erkale/emd/emd.h
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include/erkale/emd/emd_gto.h
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include/erkale/emd/emd_similarity.h
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include/erkale/emd/emd_sto.h
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include/erkale/emd/emdcube.h
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include/erkale/emd/gto_fourier.h
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include/erkale/emd/spherical_expansion.h
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include/erkale/eri_digest.h
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include/erkale/erichol.h
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include/erkale/erifit.h
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include/erkale/eriscreen.h
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include/erkale/eritable.h
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include/erkale/eriworker.h
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include/erkale/external/fchkpt_tools.h
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include/erkale/external/storage.h
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include/erkale/find_molecules.h
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include/erkale/gaunt.h
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include/erkale/gdm.h
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include/erkale/global.h
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include/erkale/guess.h
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include/erkale/hirshfeld.h
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include/erkale/hirshfeldi.h
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include/erkale/integrals.h
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include/erkale/lbfgs.h
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include/erkale/lebedev.h
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include/erkale/linalg.h
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include/erkale/lmgrid.h
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include/erkale/lobatto.h
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include/erkale/localization.h
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include/erkale/mathf.h
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include/erkale/obara-saika.h
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include/erkale/properties.h
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include/erkale/pzstability.h
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include/erkale/scf.h
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include/erkale/settings.h
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include/erkale/slaterfit/form_exponents.h
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include/erkale/slaterfit/solve_coefficients.h
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include/erkale/solidharmonics.h
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include/erkale/spherical_harmonics.h
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include/erkale/stockholder.h
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include/erkale/stringutil.h
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include/erkale/tempered.h
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include/erkale/timer.h
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include/erkale/trrh.h
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include/erkale/unitary.h
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include/erkale/xrs/bfprod.h
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include/erkale/xrs/fourierprod.h
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include/erkale/xrs/lmtrans.h
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include/erkale/xrs/momentum_series.h
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include/erkale/xrs/xrsscf.h
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include/erkale/xyzutils.h
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include/erkale/zmatrix.h
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lib/liberkale.so
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lib/liberkale.so.0.1.0
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lib/liberkale_cmp.so
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lib/liberkale_cmp.so.0.1.0
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lib/liberkale_emd.so
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lib/liberkale_emd.so.0.1.0
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lib/liberkale_xrs.so
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lib/liberkale_xrs.so.0.1.0
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bin/erkale%%SUFFIX%%
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bin/erkale_adf_emd%%SUFFIX%%
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bin/erkale_bastool%%SUFFIX%%
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bin/erkale_casida%%SUFFIX%%
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bin/erkale_copt%%SUFFIX%%
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bin/erkale_copt_plateau%%SUFFIX%%
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bin/erkale_cube%%SUFFIX%%
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bin/erkale_emd%%SUFFIX%%
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bin/erkale_fchkpt%%SUFFIX%%
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bin/erkale_geom%%SUFFIX%%
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bin/erkale_loc%%SUFFIX%%
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bin/erkale_pop%%SUFFIX%%
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bin/erkale_slaterfit%%SUFFIX%%
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bin/erkale_xrs%%SUFFIX%%
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include/erkale%%SUFFIX%%/bader.h
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include/erkale%%SUFFIX%%/badergrid.h
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include/erkale%%SUFFIX%%/basis.h
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include/erkale%%SUFFIX%%/basislibrary.h
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include/erkale%%SUFFIX%%/boys.h
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include/erkale%%SUFFIX%%/broyden.h
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include/erkale%%SUFFIX%%/casida/casida.h
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include/erkale%%SUFFIX%%/casida/casida_grid.h
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include/erkale%%SUFFIX%%/chebyshev.h
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include/erkale%%SUFFIX%%/checkpoint.h
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include/erkale%%SUFFIX%%/completeness/completeness_profile.h
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include/erkale%%SUFFIX%%/completeness/optimize_completeness.h
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include/erkale%%SUFFIX%%/density_fitting.h
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include/erkale%%SUFFIX%%/dftfuncs.h
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include/erkale%%SUFFIX%%/dftgrid.h
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include/erkale%%SUFFIX%%/diis.h
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include/erkale%%SUFFIX%%/elements.h
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include/erkale%%SUFFIX%%/emd/emd.h
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include/erkale%%SUFFIX%%/emd/emd_gto.h
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include/erkale%%SUFFIX%%/emd/emd_similarity.h
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include/erkale%%SUFFIX%%/emd/emd_sto.h
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include/erkale%%SUFFIX%%/emd/emdcube.h
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include/erkale%%SUFFIX%%/emd/gto_fourier.h
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include/erkale%%SUFFIX%%/emd/spherical_expansion.h
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include/erkale%%SUFFIX%%/eri_digest.h
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include/erkale%%SUFFIX%%/erichol.h
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include/erkale%%SUFFIX%%/erifit.h
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include/erkale%%SUFFIX%%/eriscreen.h
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include/erkale%%SUFFIX%%/eritable.h
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include/erkale%%SUFFIX%%/eriworker.h
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include/erkale%%SUFFIX%%/external/fchkpt_tools.h
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include/erkale%%SUFFIX%%/external/storage.h
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include/erkale%%SUFFIX%%/find_molecules.h
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include/erkale%%SUFFIX%%/gaunt.h
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include/erkale%%SUFFIX%%/gdm.h
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include/erkale%%SUFFIX%%/global.h
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include/erkale%%SUFFIX%%/guess.h
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include/erkale%%SUFFIX%%/hirshfeld.h
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include/erkale%%SUFFIX%%/hirshfeldi.h
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include/erkale%%SUFFIX%%/integrals.h
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include/erkale%%SUFFIX%%/lbfgs.h
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include/erkale%%SUFFIX%%/lebedev.h
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include/erkale%%SUFFIX%%/linalg.h
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include/erkale%%SUFFIX%%/lmgrid.h
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include/erkale%%SUFFIX%%/lobatto.h
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include/erkale%%SUFFIX%%/localization.h
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include/erkale%%SUFFIX%%/mathf.h
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include/erkale%%SUFFIX%%/obara-saika.h
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include/erkale%%SUFFIX%%/properties.h
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include/erkale%%SUFFIX%%/pzstability.h
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include/erkale%%SUFFIX%%/sap.h
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include/erkale%%SUFFIX%%/scf.h
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include/erkale%%SUFFIX%%/settings.h
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include/erkale%%SUFFIX%%/slaterfit/form_exponents.h
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include/erkale%%SUFFIX%%/slaterfit/solve_coefficients.h
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include/erkale%%SUFFIX%%/solidharmonics.h
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include/erkale%%SUFFIX%%/spherical_harmonics.h
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include/erkale%%SUFFIX%%/stockholder.h
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include/erkale%%SUFFIX%%/stringutil.h
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include/erkale%%SUFFIX%%/tempered.h
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include/erkale%%SUFFIX%%/timer.h
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include/erkale%%SUFFIX%%/trrh.h
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include/erkale%%SUFFIX%%/unitary.h
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include/erkale%%SUFFIX%%/xrs/bfprod.h
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include/erkale%%SUFFIX%%/xrs/fourierprod.h
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include/erkale%%SUFFIX%%/xrs/lmtrans.h
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include/erkale%%SUFFIX%%/xrs/momentum_series.h
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include/erkale%%SUFFIX%%/xrs/xrsscf.h
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include/erkale%%SUFFIX%%/xyzutils.h
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include/erkale%%SUFFIX%%/zmatrix.h
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lib/liberkale%%SUFFIX%%.so
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lib/liberkale%%SUFFIX%%.so.0.1.0
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lib/liberkale_cmp%%SUFFIX%%.so
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lib/liberkale_cmp%%SUFFIX%%.so.0.1.0
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lib/liberkale_emd%%SUFFIX%%.so
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lib/liberkale_emd%%SUFFIX%%.so.0.1.0
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lib/liberkale_xrs%%SUFFIX%%.so
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lib/liberkale_xrs%%SUFFIX%%.so.0.1.0
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