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-rw-r--r--sci-chemistry/freeon/Manifest9
-rw-r--r--sci-chemistry/freeon/files/freeon-1.0.10-stop.patch36
-rw-r--r--sci-chemistry/freeon/files/freeon-1.0.8-blas.patch165
-rw-r--r--sci-chemistry/freeon/freeon-1.0.10.ebuild34
-rw-r--r--sci-chemistry/freeon/freeon-1.0.8-r1.ebuild28
-rw-r--r--sci-chemistry/freeon/metadata.xml15
6 files changed, 287 insertions, 0 deletions
diff --git a/sci-chemistry/freeon/Manifest b/sci-chemistry/freeon/Manifest
new file mode 100644
index 000000000000..fed9df94b32c
--- /dev/null
+++ b/sci-chemistry/freeon/Manifest
@@ -0,0 +1,9 @@
+AUX freeon-1.0.10-stop.patch 970 SHA256 3629c408c0923553ce763b50b178150d00300c135b72a1639b1f27a7911c0cf6 SHA512 b0ba7adaf23a7b91650790cad77e0f06e75a42183c0443dbb5c8f569c77fda2dae2702729236275bc148759247675be5bef4080bba4b9532c22e21160ea62ce7 WHIRLPOOL ed0ad8499f6a7b06f561ef1bcbefacda82b4f815973f59960ed9b80582ac5b9e0852c8da4c31b635f4d6c55d35bb7578b8a2d8745c33db7e3cb2fb86fa0a3c60
+AUX freeon-1.0.8-blas.patch 5076 SHA256 387b50d28afddce2a132b7b78c9cc9ac8ed75d5e9fb29b1c7057047c2e4435a6 SHA512 89012c6f8583a8736344a7bfa74a64bbe1af793443b7255ccb1fd73366d44527ed40c6dc3124caff1af02f4e662227c66aeced8d8526dbd26bb7a50e294b5da3 WHIRLPOOL 689f9f8d8c4137156da18320bb48be2f9954de39fe8de97c0ac9e4dbc495c49027ad60a5b923168845ff13ab0d2e551f7351ef296f25f70730070050fe8565d4
+DIST freeon-1.0.10.tar.bz2 5872019 SHA256 01f0086a53930afb3078a2794baa1fccdacdc4a23082725cb016068d5a10ec38 SHA512 5bae89d6421600792bf986f6fb7504d321d5d51782587237ecba35191e54c1ec6c5ea1fdc50ed2d339551c527e4efcc5421048ccce0404c4b06875cbd0800862 WHIRLPOOL 84fcf7ca4d62e5a2407f2920f9a13fd2a4930f2637d098954b3be81f540e4a10344d17053a1d05046c2743f317a8898886148439d51364ce10dc66a313eadb8b
+DIST freeon-1.0.8.tar.bz2 5957707 SHA256 ae14c1b640e4dcd9f18d2807f2debf9fc005b7451401e3e5d7b9dc76919f381d SHA512 1227f670a73b4ea39beb26e4136ad535e126ad17d66171c31b3bd403a3886eee150cda865806a2d9dad85646ccb086a6be4f645455eab24603cb064fb725efbd WHIRLPOOL b41a3b1e4bb152309a12ac0c4fec07c932809bb465af4b08cb76f6e0bf089c4d91682e1428c47d1adb449d153a1338cd3d540e860ca22774a299e21da44a16c1
+EBUILD freeon-1.0.10.ebuild 653 SHA256 5c0b75da4022e7262c51208bd49f713c72c32e35ddd20a86799dd6e07b379d91 SHA512 2438b254eb1205f2403617154140db86e96e89d17ed5e620e37cf96c6ad98ce709a7b4efcba7370cc54547c0eb1973ae089c700e96bdc511f4bd7bd4b2d26b64 WHIRLPOOL e7dad93d59078fdaa8e71a54166a01637fc10795e3e8a78ca5bb007b2fc96cddef6d1280074e191fcd1c9a53d00319529a6fd91491d749d29fb39f83e1c374eb
+EBUILD freeon-1.0.8-r1.ebuild 632 SHA256 5b96c81d1b1db6a3e04dd122bb7ab317d8a38f3577a8e2fdfba68c9e12c0c635 SHA512 5690b98cfb4d8e88c4b918104aa4d3a4007988a54ec8cbbfdae24e6b547bd4197cadd928767e31610d4ae48d5e178747562aa8f9bd1259dd9bc945e2bd8ab771 WHIRLPOOL 3c732bbdb5785607cfa2cc031bc17887a1e7b766519f5f3ee7b9a71d01f7f3c997a110c5346bb3674659c44d43f20ab3e59831b0ce7453b7bb7b246ea532dec3
+MISC ChangeLog 2675 SHA256 9c0ffe0d97c4d6af43b6aeaf2c8262a55f434bc1823cee221d6c19eacdb8f997 SHA512 4010149a791b0d1d1a7bb4dc14946faa4a9a1539992eb4e794b48e14e4c917d18397eaf4ac81196f04355b215b18ed09451ebd9b56d07c49e905b91485893ce7 WHIRLPOOL f64eba272ae9f33731c0112217443aba6e8a5a5fba4ff776956666c9474da9f3077fa5c8cd44ca3d66c483f70747a1982a5dc2741085137df6a0510c08f0e598
+MISC ChangeLog-2015 990 SHA256 499a8633ace571cab489a832b5247bf26a7ac97df11add601761d5140d5ff511 SHA512 290ecfe9ba4fe0b0e6747183402b3f9a02039d2454bc16d3dfe259dedace07a1150ddb10dea373c5689890515471ae0ce1c8ef3150e76b6a3effd598dea65ac0 WHIRLPOOL 11ee500554b252d1a7165a8b17629528a7527c476fb991dc8c7afbfb37275b57b2fe635b5ce9ad923175acef94356ae903142e4ec487ca1a8de92aeb05be40ff
+MISC metadata.xml 528 SHA256 5b029938eb397ae1537d79c76f26bda312d9ba9a7a8d0cb8b63ee05cab63e687 SHA512 4eea3876d046b423706f565571cbe20dbe2ff724ecd8de7f92ba0103c83f78d9e1d28789d6c35e62a8f0527f13bdadf6303695c529b7b6622bc2e14cf57044da WHIRLPOOL 9f0dfbaf97eb7c70ce7e62c5263df9da19952a14801eddea3b8ad8337a0bd3eb3e5d5f6c2063b2d98789609cdc71289b61b28d7975ad8189e4a34b60f1fda8ee
diff --git a/sci-chemistry/freeon/files/freeon-1.0.10-stop.patch b/sci-chemistry/freeon/files/freeon-1.0.10-stop.patch
new file mode 100644
index 000000000000..a20d520e553c
--- /dev/null
+++ b/sci-chemistry/freeon/files/freeon-1.0.10-stop.patch
@@ -0,0 +1,36 @@
+From 882b51fb718c2eed98ef3e8f3be0c5b7320024e1 Mon Sep 17 00:00:00 2001
+From: Justin Lecher <jlec@gentoo.org>
+Date: Mon, 2 Jan 2017 07:56:11 +0000
+Subject: [PATCH] Add missing blank after STOP
+
+The STOP statement requires preceding blank. Newer gcc
+will fail with
+
+ CASE DEFAULT; STOP'Err:WghtMtrx'
+ 1
+Error: Blank required in STOP statement near (1)
+
+See:
+https://bugs.gentoo.org/show_bug.cgi?id=604138
+
+Signed-off-by: Justin Lecher <jlec@gentoo.org>
+---
+ FreeON/Optimizer.F90 | 2 +-
+ 1 file changed, 1 insertion(+), 1 deletion(-)
+
+diff --git a/FreeON/Optimizer.F90 b/FreeON/Optimizer.F90
+index 0ef22269..0bbd9008 100644
+--- a/FreeON/Optimizer.F90
++++ b/FreeON/Optimizer.F90
+@@ -3055,7 +3055,7 @@ CONTAINS
+ SELECT CASE(FromTo)
+ CASE('CToWC');IFromTo=0
+ CASE('WCToC');IFromTo=1
+- CASE DEFAULT; STOP'Err:WghtMtrx'
++ CASE DEFAULT; STOP 'Err:WghtMtrx'
+ END SELECT
+ DO AtB=1,NAtoms
+ IF(IFromTo.EQ.0) THEN
+--
+2.11.0
+
diff --git a/sci-chemistry/freeon/files/freeon-1.0.8-blas.patch b/sci-chemistry/freeon/files/freeon-1.0.8-blas.patch
new file mode 100644
index 000000000000..46fca7fa2a52
--- /dev/null
+++ b/sci-chemistry/freeon/files/freeon-1.0.8-blas.patch
@@ -0,0 +1,165 @@
+ FreeON/Makefile.am | 2 +-
+ HiCu/Makefile.am | 2 +-
+ ONX/Makefile.am | 1 +
+ OneE/Makefile.am | 2 +-
+ QCTC/Makefile.am | 2 +-
+ SCFeqs/Makefile.am | 2 +-
+ configure.ac | 12 ++++++++----
+ make.inc | 2 +-
+ tests/Makefile.am | 8 ++++----
+ tools/Makefile.am | 2 +-
+ 10 files changed, 20 insertions(+), 15 deletions(-)
+
+diff --git a/FreeON/Makefile.am b/FreeON/Makefile.am
+index 18e0283..12db056 100644
+--- a/FreeON/Makefile.am
++++ b/FreeON/Makefile.am
+@@ -50,7 +50,7 @@ FreeON_DEPENDENCIES = $(LIBRARY_DEPENDENCY_FILES)
+
+ SOURCES_DEPCHECK = $(FreeON_SOURCES)
+
+-FreeON_LDADD = $(LDADD_MODULES)
++FreeON_LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ AM_CPPFLAGS += \
+ -DFREEON_BASISSETS=\"$(datadir)/$(PACKAGE)/BasisSets\" \
+diff --git a/HiCu/Makefile.am b/HiCu/Makefile.am
+index 1847354..cc4ebef 100644
+--- a/HiCu/Makefile.am
++++ b/HiCu/Makefile.am
+@@ -27,7 +27,7 @@ EXTRA_DIST = \
+ MMA/CubeRules/RuleD.Inc \
+ MMA/CubeRules/RuleE.Inc
+
+-LDADD = $(LDADD_MODULES)
++LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ EXTRA_INCLUDES = -I$(top_srcdir)/Modules/MMA/Functionals
+ AM_CPPFLAGS += -DRULE7 -DEXPLICIT_SOURCE
+diff --git a/ONX/Makefile.am b/ONX/Makefile.am
+index 4d25029..b27b149 100644
+--- a/ONX/Makefile.am
++++ b/ONX/Makefile.am
+@@ -61,6 +61,7 @@ EXTRA_INCLUDES = \
+
+ LDADD = \
+ $(LDADD_MODULES) \
++ $(LAPACK_LIBS) \
+ $(builddir)/../TwoE/libfreeonTwoE.la
+
+ # In case we have ctags installed, make the necessary tags files.
+diff --git a/OneE/Makefile.am b/OneE/Makefile.am
+index 784bede..ea86ae7 100644
+--- a/OneE/Makefile.am
++++ b/OneE/Makefile.am
+@@ -46,7 +46,7 @@ EXTRA_DIST = \
+ MMA/QQuad32.Inc \
+ MMA/QQuad64.Inc
+
+-LDADD = $(LDADD_MODULES)
++LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ EXTRA_INCLUDES = -I$(srcdir)/MMA
+
+diff --git a/QCTC/Makefile.am b/QCTC/Makefile.am
+index 3ec39f0..53c358c 100644
+--- a/QCTC/Makefile.am
++++ b/QCTC/Makefile.am
+@@ -105,7 +105,7 @@ EXTRA_DIST = \
+ PBCTensor/Majik_Kubic_WS2.Inc
+
+ EXTRA_INCLUDES = -I$(top_builddir)/OneE -I$(top_srcdir)/Modules/MMA/LookUpTables_800_6x
+-LDADD = $(LDADD_MODULES) libktrax.la
++LDADD = $(LDADD_MODULES) libktrax.la $(LAPACK_LIBS)
+
+ # In case we have ctags installed, make the necessary tags files.
+ .PHONY : tags
+diff --git a/SCFeqs/Makefile.am b/SCFeqs/Makefile.am
+index 2ee640f..709f220 100644
+--- a/SCFeqs/Makefile.am
++++ b/SCFeqs/Makefile.am
+@@ -57,7 +57,7 @@ SOURCES_DEPCHECK = \
+ $(P2Use_SOURCES) \
+ $(DIIS_SOURCES)
+
+-LDADD = $(LDADD_MODULES)
++LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ # In case we have ctags installed, make the necessary tags files.
+ .PHONY : tags
+diff --git a/configure.ac b/configure.ac
+index e0c6a77..726c880 100644
+--- a/configure.ac
++++ b/configure.ac
+@@ -784,12 +784,16 @@ END PROGRAM test_compiler
+ you use a version >= 4.2.0])])
+
+ # Check for BLAS.
+-AC_SEARCH_LIBS([dgemm], [blas], [],
+- [AC_MSG_FAILURE([specify the location of dgemm()])])
++PKG_CHECK_MODULES([BLAS],[blas],[],
++ AC_SEARCH_LIBS([dgemm], [blas], [],
++ [AC_MSG_FAILURE([specify the location of dgemm()])])
++ )
+
+ # Check for LAPACK.
+-AC_SEARCH_LIBS([dsyev], [lapack], [],
+- [AC_MSG_FAILURE([specify the library that contains dsyev()])])
++PKG_CHECK_MODULES([LAPACK],[lapack],[],
++ AC_SEARCH_LIBS([dsyev], [lapack], [],
++ [AC_MSG_FAILURE([specify the library that contains dsyev()])])
++ )
+
+ AC_ARG_VAR([H5CC], [h5cc compiler wrapper command])
+
+diff --git a/make.inc b/make.inc
+index cf35e40..5766ff9 100644
+--- a/make.inc
++++ b/make.inc
+@@ -9,7 +9,7 @@ AM_CPPFLAGS = @AM_CPPFLAGS@
+ # Fix for bug in autoconf-2.59
+ builddir = .
+
+-LDADD_MODULES = $(top_builddir)/Modules/libfreeonmodules.la
++LDADD_MODULES = $(top_builddir)/Modules/libfreeonmodules.la $(LAPACK_MODULES)
+
+ # On filesystems which are case-insensitive (which really means HFS+ on OS X)
+ # we can not preprocess into a filename that differs by the case only, i.e. .C
+diff --git a/tests/Makefile.am b/tests/Makefile.am
+index 6bd89f2..ae9da60 100644
+--- a/tests/Makefile.am
++++ b/tests/Makefile.am
+@@ -7,16 +7,16 @@ noinst_PROGRAMS = \
+ sendReceive_HGRho
+
+ sleeper_SOURCES = sleeper.F90
+-sleeper_LDADD = $(LDADD_MODULES)
++sleeper_LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ lock_SOURCES = lock.F90
+-lock_LDADD = $(LDADD_MODULES)
++lock_LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ sendReceive_DBL_RNK2_SOURCES = sendReceive_DBL_RNK2.F90
+-sendReceive_DBL_RNK2_LDADD = $(LDADD_MODULES)
++sendReceive_DBL_RNK2_LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ sendReceive_HGRho_SOURCES = sendReceive_HGRho.F90
+-sendReceive_HGRho_LDADD = $(LDADD_MODULES)
++sendReceive_HGRho_LDADD = $(LDADD_MODULES) $(LAPACK_LIBS)
+
+ if HAVE_MPIRUN
+ MPI_TESTS = locktest
+diff --git a/tools/Makefile.am b/tools/Makefile.am
+index e0baaff..a6b18b2 100644
+--- a/tools/Makefile.am
++++ b/tools/Makefile.am
+@@ -19,7 +19,7 @@ python_PYTHON = \
+ bin_PROGRAMS = printBCSR convertBCSR
+
+ printBCSR_SOURCES = printBCSR.F90
+-printBCSR_LDADD = $(top_builddir)/Modules/libfreeonmodules.la
++printBCSR_LDADD = $(top_builddir)/Modules/libfreeonmodules.la $(LAPACK_LIBS)
+
+ convertBCSR_SOURCES = \
+ convertBCSR.cc \
diff --git a/sci-chemistry/freeon/freeon-1.0.10.ebuild b/sci-chemistry/freeon/freeon-1.0.10.ebuild
new file mode 100644
index 000000000000..f6ce62de1925
--- /dev/null
+++ b/sci-chemistry/freeon/freeon-1.0.10.ebuild
@@ -0,0 +1,34 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+FORTRAN_STANDARD=90
+PYTHON_COMPAT=( python{2_7,3_4,3_5,3_6} )
+
+inherit autotools fortran-2 python-any-r1
+
+DESCRIPTION="An experimental suite of programs for linear scaling quantum chemistry"
+HOMEPAGE="http://www.freeon.org"
+SRC_URI="http://download.savannah.gnu.org/releases/${PN}/${PN}-${PV}.tar.bz2"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE=""
+
+RDEPEND="
+ sci-libs/hdf5
+ virtual/blas
+ virtual/lapack"
+DEPEND="${RDEPEND}
+ ${PYTHON_DEPS}"
+
+PATCHES=(
+ "${FILESDIR}"/${P}-stop.patch
+)
+
+src_prepare() {
+ default
+ eautoreconf
+}
diff --git a/sci-chemistry/freeon/freeon-1.0.8-r1.ebuild b/sci-chemistry/freeon/freeon-1.0.8-r1.ebuild
new file mode 100644
index 000000000000..41acb419c4f2
--- /dev/null
+++ b/sci-chemistry/freeon/freeon-1.0.8-r1.ebuild
@@ -0,0 +1,28 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=5
+
+AUTOTOOLS_AUTORECONF=1
+FORTRAN_STANDARD=90
+PYTHON_COMPAT=( python{2_7,3_4} )
+
+inherit autotools-utils fortran-2 python-any-r1
+
+DESCRIPTION="An experimental suite of programs for linear scaling quantum chemistry"
+HOMEPAGE="http://www.freeon.org"
+SRC_URI="http://download.savannah.gnu.org/releases/${PN}/${PN}-${PV}.tar.bz2"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE=""
+
+RDEPEND="
+ sci-libs/hdf5
+ virtual/blas
+ virtual/lapack"
+DEPEND="${RDEPEND}
+ ${PYTHON_DEPS}"
+
+PATCHES=( "${FILESDIR}"/${P}-blas.patch )
diff --git a/sci-chemistry/freeon/metadata.xml b/sci-chemistry/freeon/metadata.xml
new file mode 100644
index 000000000000..8f4e98e7e5bf
--- /dev/null
+++ b/sci-chemistry/freeon/metadata.xml
@@ -0,0 +1,15 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+ <longdescription lang="en">
+ FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry.
+ </longdescription>
+ <maintainer type="person">
+ <email>nicolasbock@gentoo.org</email>
+ <name>Nicolas Bock</name>
+ </maintainer>
+ <maintainer type="project">
+ <email>sci-chemistry@gentoo.org</email>
+ <name>Gentoo Chemistry Project</name>
+ </maintainer>
+</pkgmetadata>
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-18 01:52:20 +0000