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New port: science/libint2: Evaluate the integrals in modern atomic and molecular theory

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Repocopy of science/libint.
science/libint is at version 1.X, is incompatible, and is used by several other packages.
This commit is contained in:
Yuri Victorovich 2018-08-28 00:57:26 +00:00
parent 2f9f7190da
commit d43f971039
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=478276
6 changed files with 411 additions and 0 deletions
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1
science/Makefile
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@ -101,6 +101,7 @@
SUBDIR += libgeodecomp
SUBDIR += libghemical
SUBDIR += libint
SUBDIR += libint2
SUBDIR += libkml
SUBDIR += liblinear
SUBDIR += liboglappth

46
science/libint2/Makefile Normal file
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@ -0,0 +1,46 @@
# Created by: NAKATA, Maho <maho@FreeBSD.org>
# $FreeBSD$
PORTNAME= libint2
DISTVERSIONPREFIX= v
DISTVERSION= 2.5.0-beta.2-20
DISTVERSIONSUFFIX= -gc2e0a72
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Evaluate the integrals in modern atomic and molecular theory
LICENSE= GPLv2
LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN_FreeBSD_10= /usr/include/c++/v1/memory:4004:35: error: no viable overloaded '=': __e->__weak_this_ = *this;
LIB_DEPENDS= libboost_system.so:devel/boost-libs \
libgmpxx.so:math/gmp
USES= autoreconf:build compiler:c++11-lang gmake libtool localbase:ldflags
USE_GITHUB= yes
GH_ACCOUNT= evaleev
GH_PROJECT= ${PORTNAME:S/2//}
USE_LDCONFIG= yes
ALL_TARGET= default
GNU_CONFIGURE= yes
CONFIGURE_ARGS= --enable-shared --disable-static --with-cc-optflags="${CFLAGS}" \
--with-cxx-optflags="${CXXFLAGS}"
DATADIR= ${PREFIX}/share/${PORTNAME:S/2//}
post-patch:
@${REINPLACE_CMD} -e 's| -rpath|${LDFLAGS} -rpath|g' \
${WRKSRC}/src/lib/MakeVars.in
pre-configure:
# Cannot run autoheader so cannot use autoreconf.
@cd ${WRKSRC} && ${LOCALBASE}/bin/libtoolize -c -f \
&& ${LOCALBASE}/bin/aclocal && ${LOCALBASE}/bin/autoconf
post-install:
@${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so
.include <bsd.port.mk>

3
science/libint2/distinfo Normal file
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@ -0,0 +1,3 @@
TIMESTAMP = 1535411311
SHA256 (evaleev-libint-v2.5.0-beta.2-20-gc2e0a72_GH0.tar.gz) = dd2fc5bcbc6373475f9dd00aa7fa5ee3a26d0f89e725d5a0c3a03ae1b6d1525c
SIZE (evaleev-libint-v2.5.0-beta.2-20-gc2e0a72_GH0.tar.gz) = 11944895

10
science/libint2/files/patch-src_bin_libint_tactic.h Normal file
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@ -0,0 +1,10 @@
--- src/bin/libint/tactic.h.orig 2018-08-27 23:11:44 UTC
+++ src/bin/libint/tactic.h
@@ -21,6 +21,7 @@
#include <cmath>
#include <cstdlib>
#include <smart_ptr.h>
+#include <time.h>
#ifndef _libint2_src_bin_libint_tactic_h_
#define _libint2_src_bin_libint_tactic_h_

4
science/libint2/pkg-descr Normal file
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@ -0,0 +1,4 @@
Libint is a library for evaluating ERI (electron replusion integral)
over Cartesian Gaussian fuctions for modern atomic and molecular theory.
WWW: https://github.com/evaleev/libint

347
science/libint2/pkg-plist Normal file
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@ -0,0 +1,347 @@
include/libint2.h
include/libint2.hpp
include/libint2/GenericContract.h
include/libint2/GenericGaussDeriv.h
include/libint2/GenericGaussDeriv.impl.h
include/libint2/GenericScale.h
include/libint2/ITR_xs_xs.h
include/libint2/OSVRR_sx_sx.h
include/libint2/OSVRR_sx_sx_deriv.h
include/libint2/OSVRR_xs_xs.h
include/libint2/OSVRR_xs_xs_deriv.h
include/libint2/VRR_GTG_1d_xx_xx.h
include/libint2/VRR_GTG_1d_xx_xx_vec.h
include/libint2/VRR_r12kg12_xs_xs.h
include/libint2/atom.h
include/libint2/basis.h
include/libint2/boost/preprocessor.hpp
include/libint2/boost/preprocessor/arithmetic.hpp
include/libint2/boost/preprocessor/arithmetic/add.hpp
include/libint2/boost/preprocessor/arithmetic/dec.hpp
include/libint2/boost/preprocessor/arithmetic/detail/div_base.hpp
include/libint2/boost/preprocessor/arithmetic/div.hpp
include/libint2/boost/preprocessor/arithmetic/inc.hpp
include/libint2/boost/preprocessor/arithmetic/mod.hpp
include/libint2/boost/preprocessor/arithmetic/mul.hpp
include/libint2/boost/preprocessor/arithmetic/sub.hpp
include/libint2/boost/preprocessor/array.hpp
include/libint2/boost/preprocessor/array/data.hpp
include/libint2/boost/preprocessor/array/detail/get_data.hpp
include/libint2/boost/preprocessor/array/elem.hpp
include/libint2/boost/preprocessor/array/enum.hpp
include/libint2/boost/preprocessor/array/insert.hpp
include/libint2/boost/preprocessor/array/pop_back.hpp
include/libint2/boost/preprocessor/array/pop_front.hpp
include/libint2/boost/preprocessor/array/push_back.hpp
include/libint2/boost/preprocessor/array/push_front.hpp
include/libint2/boost/preprocessor/array/remove.hpp
include/libint2/boost/preprocessor/array/replace.hpp
include/libint2/boost/preprocessor/array/reverse.hpp
include/libint2/boost/preprocessor/array/size.hpp
include/libint2/boost/preprocessor/array/to_list.hpp
include/libint2/boost/preprocessor/array/to_seq.hpp
include/libint2/boost/preprocessor/array/to_tuple.hpp
include/libint2/boost/preprocessor/cat.hpp
include/libint2/boost/preprocessor/comparison.hpp
include/libint2/boost/preprocessor/comparison/equal.hpp
include/libint2/boost/preprocessor/comparison/greater.hpp
include/libint2/boost/preprocessor/comparison/greater_equal.hpp
include/libint2/boost/preprocessor/comparison/less.hpp
include/libint2/boost/preprocessor/comparison/less_equal.hpp
include/libint2/boost/preprocessor/comparison/not_equal.hpp
include/libint2/boost/preprocessor/config/config.hpp
include/libint2/boost/preprocessor/config/limits.hpp
include/libint2/boost/preprocessor/control.hpp
include/libint2/boost/preprocessor/control/deduce_d.hpp
include/libint2/boost/preprocessor/control/detail/dmc/while.hpp
include/libint2/boost/preprocessor/control/detail/edg/while.hpp
include/libint2/boost/preprocessor/control/detail/msvc/while.hpp
include/libint2/boost/preprocessor/control/detail/while.hpp
include/libint2/boost/preprocessor/control/expr_if.hpp
include/libint2/boost/preprocessor/control/expr_iif.hpp
include/libint2/boost/preprocessor/control/if.hpp
include/libint2/boost/preprocessor/control/iif.hpp
include/libint2/boost/preprocessor/control/while.hpp
include/libint2/boost/preprocessor/debug.hpp
include/libint2/boost/preprocessor/debug/assert.hpp
include/libint2/boost/preprocessor/debug/error.hpp
include/libint2/boost/preprocessor/debug/line.hpp
include/libint2/boost/preprocessor/detail/auto_rec.hpp
include/libint2/boost/preprocessor/detail/check.hpp
include/libint2/boost/preprocessor/detail/dmc/auto_rec.hpp
include/libint2/boost/preprocessor/detail/is_binary.hpp
include/libint2/boost/preprocessor/detail/is_unary.hpp
include/libint2/boost/preprocessor/detail/split.hpp
include/libint2/boost/preprocessor/facilities.hpp
include/libint2/boost/preprocessor/facilities/apply.hpp
include/libint2/boost/preprocessor/facilities/detail/is_empty.hpp
include/libint2/boost/preprocessor/facilities/empty.hpp
include/libint2/boost/preprocessor/facilities/expand.hpp
include/libint2/boost/preprocessor/facilities/identity.hpp
include/libint2/boost/preprocessor/facilities/intercept.hpp
include/libint2/boost/preprocessor/facilities/is_1.hpp
include/libint2/boost/preprocessor/facilities/is_empty.hpp
include/libint2/boost/preprocessor/facilities/is_empty_variadic.hpp
include/libint2/boost/preprocessor/facilities/overload.hpp
include/libint2/boost/preprocessor/iteration.hpp
include/libint2/boost/preprocessor/iteration/iterate.hpp
include/libint2/boost/preprocessor/iteration/local.hpp
include/libint2/boost/preprocessor/iteration/self.hpp
include/libint2/boost/preprocessor/library.hpp
include/libint2/boost/preprocessor/list.hpp
include/libint2/boost/preprocessor/list/adt.hpp
include/libint2/boost/preprocessor/list/append.hpp
include/libint2/boost/preprocessor/list/at.hpp
include/libint2/boost/preprocessor/list/cat.hpp
include/libint2/boost/preprocessor/list/detail/dmc/fold_left.hpp
include/libint2/boost/preprocessor/list/detail/edg/fold_left.hpp
include/libint2/boost/preprocessor/list/detail/edg/fold_right.hpp
include/libint2/boost/preprocessor/list/detail/fold_left.hpp
include/libint2/boost/preprocessor/list/detail/fold_right.hpp
include/libint2/boost/preprocessor/list/enum.hpp
include/libint2/boost/preprocessor/list/filter.hpp
include/libint2/boost/preprocessor/list/first_n.hpp
include/libint2/boost/preprocessor/list/fold_left.hpp
include/libint2/boost/preprocessor/list/fold_right.hpp
include/libint2/boost/preprocessor/list/for_each.hpp
include/libint2/boost/preprocessor/list/for_each_i.hpp
include/libint2/boost/preprocessor/list/for_each_product.hpp
include/libint2/boost/preprocessor/list/rest_n.hpp
include/libint2/boost/preprocessor/list/reverse.hpp
include/libint2/boost/preprocessor/list/size.hpp
include/libint2/boost/preprocessor/list/to_array.hpp
include/libint2/boost/preprocessor/list/to_seq.hpp
include/libint2/boost/preprocessor/list/to_tuple.hpp
include/libint2/boost/preprocessor/list/transform.hpp
include/libint2/boost/preprocessor/logical.hpp
include/libint2/boost/preprocessor/logical/and.hpp
include/libint2/boost/preprocessor/logical/bitand.hpp
include/libint2/boost/preprocessor/logical/bitnor.hpp
include/libint2/boost/preprocessor/logical/bitor.hpp
include/libint2/boost/preprocessor/logical/bitxor.hpp
include/libint2/boost/preprocessor/logical/bool.hpp
include/libint2/boost/preprocessor/logical/compl.hpp
include/libint2/boost/preprocessor/logical/nor.hpp
include/libint2/boost/preprocessor/logical/not.hpp
include/libint2/boost/preprocessor/logical/or.hpp
include/libint2/boost/preprocessor/logical/xor.hpp
include/libint2/boost/preprocessor/punctuation.hpp
include/libint2/boost/preprocessor/punctuation/comma.hpp
include/libint2/boost/preprocessor/punctuation/comma_if.hpp
include/libint2/boost/preprocessor/punctuation/detail/is_begin_parens.hpp
include/libint2/boost/preprocessor/punctuation/is_begin_parens.hpp
include/libint2/boost/preprocessor/punctuation/paren.hpp
include/libint2/boost/preprocessor/punctuation/paren_if.hpp
include/libint2/boost/preprocessor/punctuation/remove_parens.hpp
include/libint2/boost/preprocessor/repetition.hpp
include/libint2/boost/preprocessor/repetition/deduce_r.hpp
include/libint2/boost/preprocessor/repetition/deduce_z.hpp
include/libint2/boost/preprocessor/repetition/detail/dmc/for.hpp
include/libint2/boost/preprocessor/repetition/detail/edg/for.hpp
include/libint2/boost/preprocessor/repetition/detail/for.hpp
include/libint2/boost/preprocessor/repetition/detail/msvc/for.hpp
include/libint2/boost/preprocessor/repetition/enum.hpp
include/libint2/boost/preprocessor/repetition/enum_binary_params.hpp
include/libint2/boost/preprocessor/repetition/enum_params.hpp
include/libint2/boost/preprocessor/repetition/enum_params_with_a_default.hpp
include/libint2/boost/preprocessor/repetition/enum_params_with_defaults.hpp
include/libint2/boost/preprocessor/repetition/enum_shifted.hpp
include/libint2/boost/preprocessor/repetition/enum_shifted_binary_params.hpp
include/libint2/boost/preprocessor/repetition/enum_shifted_params.hpp
include/libint2/boost/preprocessor/repetition/enum_trailing.hpp
include/libint2/boost/preprocessor/repetition/enum_trailing_binary_params.hpp
include/libint2/boost/preprocessor/repetition/enum_trailing_params.hpp
include/libint2/boost/preprocessor/repetition/for.hpp
include/libint2/boost/preprocessor/repetition/repeat.hpp
include/libint2/boost/preprocessor/repetition/repeat_from_to.hpp
include/libint2/boost/preprocessor/selection.hpp
include/libint2/boost/preprocessor/selection/max.hpp
include/libint2/boost/preprocessor/selection/min.hpp
include/libint2/boost/preprocessor/seq.hpp
include/libint2/boost/preprocessor/seq/cat.hpp
include/libint2/boost/preprocessor/seq/detail/binary_transform.hpp
include/libint2/boost/preprocessor/seq/detail/is_empty.hpp
include/libint2/boost/preprocessor/seq/detail/split.hpp
include/libint2/boost/preprocessor/seq/elem.hpp
include/libint2/boost/preprocessor/seq/enum.hpp
include/libint2/boost/preprocessor/seq/filter.hpp
include/libint2/boost/preprocessor/seq/first_n.hpp
include/libint2/boost/preprocessor/seq/fold_left.hpp
include/libint2/boost/preprocessor/seq/fold_right.hpp
include/libint2/boost/preprocessor/seq/for_each.hpp
include/libint2/boost/preprocessor/seq/for_each_i.hpp
include/libint2/boost/preprocessor/seq/for_each_product.hpp
include/libint2/boost/preprocessor/seq/insert.hpp
include/libint2/boost/preprocessor/seq/pop_back.hpp
include/libint2/boost/preprocessor/seq/pop_front.hpp
include/libint2/boost/preprocessor/seq/push_back.hpp
include/libint2/boost/preprocessor/seq/push_front.hpp
include/libint2/boost/preprocessor/seq/remove.hpp
include/libint2/boost/preprocessor/seq/replace.hpp
include/libint2/boost/preprocessor/seq/rest_n.hpp
include/libint2/boost/preprocessor/seq/reverse.hpp
include/libint2/boost/preprocessor/seq/seq.hpp
include/libint2/boost/preprocessor/seq/size.hpp
include/libint2/boost/preprocessor/seq/subseq.hpp
include/libint2/boost/preprocessor/seq/to_array.hpp
include/libint2/boost/preprocessor/seq/to_list.hpp
include/libint2/boost/preprocessor/seq/to_tuple.hpp
include/libint2/boost/preprocessor/seq/transform.hpp
include/libint2/boost/preprocessor/seq/variadic_seq_to_seq.hpp
include/libint2/boost/preprocessor/slot.hpp
include/libint2/boost/preprocessor/slot/detail/counter.hpp
include/libint2/boost/preprocessor/slot/detail/def.hpp
include/libint2/boost/preprocessor/slot/detail/shared.hpp
include/libint2/boost/preprocessor/slot/detail/slot1.hpp
include/libint2/boost/preprocessor/slot/detail/slot2.hpp
include/libint2/boost/preprocessor/slot/detail/slot3.hpp
include/libint2/boost/preprocessor/slot/detail/slot4.hpp
include/libint2/boost/preprocessor/slot/detail/slot5.hpp
include/libint2/boost/preprocessor/slot/slot.hpp
include/libint2/boost/preprocessor/stringize.hpp
include/libint2/boost/preprocessor/tuple.hpp
include/libint2/boost/preprocessor/tuple/detail/is_single_return.hpp
include/libint2/boost/preprocessor/tuple/eat.hpp
include/libint2/boost/preprocessor/tuple/elem.hpp
include/libint2/boost/preprocessor/tuple/enum.hpp
include/libint2/boost/preprocessor/tuple/insert.hpp
include/libint2/boost/preprocessor/tuple/pop_back.hpp
include/libint2/boost/preprocessor/tuple/pop_front.hpp
include/libint2/boost/preprocessor/tuple/push_back.hpp
include/libint2/boost/preprocessor/tuple/push_front.hpp
include/libint2/boost/preprocessor/tuple/rem.hpp
include/libint2/boost/preprocessor/tuple/remove.hpp
include/libint2/boost/preprocessor/tuple/replace.hpp
include/libint2/boost/preprocessor/tuple/reverse.hpp
include/libint2/boost/preprocessor/tuple/size.hpp
include/libint2/boost/preprocessor/tuple/to_array.hpp
include/libint2/boost/preprocessor/tuple/to_list.hpp
include/libint2/boost/preprocessor/tuple/to_seq.hpp
include/libint2/boost/preprocessor/variadic.hpp
include/libint2/boost/preprocessor/variadic/detail/is_single_return.hpp
include/libint2/boost/preprocessor/variadic/elem.hpp
include/libint2/boost/preprocessor/variadic/size.hpp
include/libint2/boost/preprocessor/variadic/to_array.hpp
include/libint2/boost/preprocessor/variadic/to_list.hpp
include/libint2/boost/preprocessor/variadic/to_seq.hpp
include/libint2/boost/preprocessor/variadic/to_tuple.hpp
include/libint2/boost/preprocessor/wstringize.hpp
include/libint2/boys.h
include/libint2/boys_cheb7.h
include/libint2/boys_cheb7_v2.h
include/libint2/boys_fwd.h
include/libint2/cartesian.h
include/libint2/cgshell_ordering.h
include/libint2/cgshellinfo.h
include/libint2/chemistry/elements.h
include/libint2/chemistry/sto3g_atomic_density.h
include/libint2/config.h
include/libint2/cxxapi.h
include/libint2/deriv_iter.h
include/libint2/diis.h
include/libint2/engine.h
include/libint2/engine.impl.h
include/libint2/lcao/1body.h
include/libint2/lcao/molden.h
include/libint2/libint2_iface.h
include/libint2/libint2_params.h
include/libint2/libint2_types.h
include/libint2/numeric.h
include/libint2/shell.h
include/libint2/shgshell_ordering.h
include/libint2/solidharmonics.h
include/libint2/statics_definition.h
include/libint2/util/any.h
include/libint2/util/array_adaptor.h
include/libint2/util/compressed_pair.h
include/libint2/util/cxxstd.h
include/libint2/util/deprecated.h
include/libint2/util/generated/libint2_iface.h
include/libint2/util/generated/libint2_params.h
include/libint2/util/generated/libint2_types.h
include/libint2/util/intpart_iter.h
include/libint2/util/intrinsic_operations.h
include/libint2/util/intrinsic_types.h
include/libint2/util/memory.h
include/libint2/util/singleton.h
include/libint2/util/small_vector.h
include/libint2/util/timer.h
include/libint2/util/type_traits.h
include/libint2/util/vector.h
include/libint2/util/vector_ppc.h
include/libint2/util/vector_x86.h
lib/libint2-beta.2.so.2
lib/libint2-beta.2.so.2.0.3
lib/libint2.so
libdata/pkgconfig/libint2.pc
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%%DATADIR%%/2.5.0-beta.2/basis/sto-3g.g94