reinit the tree, so we can have metadata

6 files changed, 132 insertions, 0 deletions

diff --git a/sci-libs/libghemical/Manifest b/sci-libs/libghemical/Manifest
new file mode 100644
index 000000000000..1a36d6b7dc0a
--- /dev/null
+++ b/sci-libs/libghemical/Manifest
@@ -0,0 +1,8 @@
+AUX 2.00-really-find-blas-and-lapack.patch 1317 SHA256 4d16fc804523fa24f0eb3fcbe33f3535d0265b6cc858f6291b5304806556d4ff SHA512 5d32b58c62de709ad746e2dfe1ece92ee8985257e95ae9789ea845b758e9ae64072fefe4a563271c5815bd117be175ee5e527c7d9feec2435ac46edfefdd2af6 WHIRLPOOL adffb8c0845d3ef627048c6f3887f5ebc289a759b102b5aaa1d1994eab6fe619740f7de07b48ddd31a2099f3bfc7ff4ee47a1feaecb2029bb0c97fecce431d7b
+AUX libghemical-2.98-gl.patch 402 SHA256 f4f8a83120613e2efe95eaf3e57d1bea9a30cce91d19fa7d1105a066d459af72 SHA512 bf0fee685f2f10f467d92f86db3dea47879651335c6966757e69bf7bac1f9a6ee18bd22c9a61f01ca1babc5c7e14cfc3caba382af764fd1a418ee70e32e2b1a6 WHIRLPOOL a0c6e0d838ebf890574bbec0511f91fd962b964f43eb2d106ac4c6e7ce6be3cbf19036bdd3d8a32f338282ac0de832fbbd0c10c6889817986a949dd995efa0b5
+AUX libghemical-2.99.1-gl.patch 785 SHA256 45551c96af992c538c8bc58f7e8d00aa075d7b1007e0e59007d1df61801fb4a4 SHA512 232bcbbcbb4512f9436ad064b7af08decb0bb46955f6a1db1f3830834b73e13db91426d3edea005e1542a0dcad0f580f449a96c59d6a12481360163f8347ba56 WHIRLPOOL 6d327bd0231d9b5dfd75047b156428eee196943755f608c39149f43614c47f2e13d288a02c0a7fd020aa5d6df187c9836a39f7f0a96cb418040b84e363e7f92e
+DIST libghemical-3.0.0.tar.gz 787947 SHA256 db8c3add0aa1f94c21016d60fa3f66fb194e56b8e9fceaa3860c603700efc3ac SHA512 71531e7bd72a7fa063dd35536a346f15e3c0fd0284112fa2f304580204b93552bd0c9a426cee22044b5dd1662e34e5d191d20af938e474561fe55f2394e7519e WHIRLPOOL fae8e49a2136460013296e0a23a56513a36941ece73013a1a21b530abdfbabfba2b5098457b70a9cd1694759995ffeae01250d05034e0c1186fd2f47af52af08
+EBUILD libghemical-3.0.0.ebuild 800 SHA256 fd2cebdbe0da745f7d0d63c37efc6b386159f826d9d5e8d76c82f02db1452db0 SHA512 bd1cce3e5dd4f9b4c0e3225e5406da281426381a6e6924a8e6044d4735e1e200d2b4bae48dd14aef3688f53d5e4ffbf58898ac255ca81e46fa3a8c5c86272844 WHIRLPOOL 6c8704254af8618d86ec2ec26f69d30ea307c55d9fe83f7307501f262c4fbeff2e17c25c654a93c0d75872949c62894dac08104c385e9d81dab113877138aa77
+MISC ChangeLog 3146 SHA256 f825e26541fcba9744d429175cf034982b728f894539e063b5652571befce469 SHA512 b27a577086aae9b70110b591b9b721ca02f5ea50dcf18f5efec1e75db7d83a12e9ba8f0f6da7faa8e5a745efb8762cab2448f6224a6c861f2854cff4a22b93c4 WHIRLPOOL 0c409dc12ccc99c905e78217434a4f4aff93783f068dec2be831b5eaacc7ca8a38d6795f5350283c069c8eac393cc65337c4ed8430566073d6d04367787d8206
+MISC ChangeLog-2015 4573 SHA256 27ecb0f40f72d5c04ba7ed220fd40595b74c8ba86be0c9aa25a52fffa8df24e6 SHA512 91b8656dadfbd69fc449cbfff280fb2e4ccd2eadb5408c1a429a36c77c0b944f9250206bb18380eaa4f90530b7b22d1087113cf5113f09bf4dc4ed6b408c9f3e WHIRLPOOL dd3bb16eb4d96f5cd9bb0bbe94a8883472bb21595090ed6199c22f0a81b0a50d0fdb7cff201d82fb4f012598e0c843163ac5ced39ce76c587f5d56414e971123
+MISC metadata.xml 883 SHA256 ef15b4003987162ab6275fdd225c8226cdbb03d3b76c82fc9055a63ef264b869 SHA512 d42e03007ffe7714d44a4729c05096a840f9940ec6a82535967b19279b3c95d78b2373507786c8b6b4a702ceaa4ff0732481e56be64cfc916aeca7375ffc35b0 WHIRLPOOL 1ff8de5ff6d4952bbbc960ad3fffa531d415c873b23a1a46249e7d800cf4c8eee536633c00ef7546bb6766a8a25518dc023a2fef0420fabdff2ee137d36cf37d
diff --git a/sci-libs/libghemical/files/2.00-really-find-blas-and-lapack.patch b/sci-libs/libghemical/files/2.00-really-find-blas-and-lapack.patch
new file mode 100644
index 000000000000..bef730abbe4c
--- /dev/null
+++ b/sci-libs/libghemical/files/2.00-really-find-blas-and-lapack.patch
@@ -0,0 +1,24 @@
+diff -urN libghemical-2.00.orig/configure.ac libghemical-2.00/configure.ac
+--- libghemical-2.00.orig/configure.ac	2006-05-12 23:31:06.000000000 -0700
++++ libghemical-2.00/configure.ac	2006-05-12 23:54:20.000000000 -0700
+@@ -69,8 +69,18 @@
+ AC_CHECK_LIB([m], [acos])
+ 
+ if test $WITH_MPQC = yes; then
+-	AC_CHECK_LIB([blas], [main], , AC_MSG_ERROR([Cannot find blas library needed for MPQC support]))
+-	AC_CHECK_LIB([lapack], [main], , AC_MSG_ERROR([Cannot find lapack library needed for MPQC support]))
++	AC_CHECK_LIB([blas], [dgemm_], HAVE_BLAS="yes", , -lpthread)
++	AC_CHECK_LIB([blas], [dgemm], HAVE_BLAS="yes", , -lpthread)
++	AC_CHECK_LIB([blas], [dgemm__], HAVE_BLAS="yes", , -lpthread)
++	if test "x${HAVE_BLAS}" = "x"; then
++		AC_MSG_ERROR([Cannot find blas library needed for MPQC support])
++	fi
++	AC_CHECK_LIB([lapack], [cheev_], HAVE_LAPACK="yes", , -lpthread)
++	AC_CHECK_LIB([lapack], [cheev], HAVE_LAPACK="yes", , -lpthread)
++	AC_CHECK_LIB([lapack], [cheev__], HAVE_LAPACK="yes", , -lpthread)
++	if test "x${HAVE_LAPACK}" = "x"; then
++		AC_MSG_ERROR([Cannot find lapack library needed for MPQC support])
++	fi
+ 	AM_PATH_SC(1.2.5, HAVE_MPQC="yes", HAVE_MPQC="no")
+ 	if test "${HAVE_MPQC}" = "yes"; then
+ 		AC_DEFINE([ENABLE_MPQC], [], [Define if you are building a version that interfaces directly with MPQC])
diff --git a/sci-libs/libghemical/files/libghemical-2.98-gl.patch b/sci-libs/libghemical/files/libghemical-2.98-gl.patch
new file mode 100644
index 000000000000..8cea8aab636e
--- /dev/null
+++ b/sci-libs/libghemical/files/libghemical-2.98-gl.patch
@@ -0,0 +1,13 @@
+diff --git a/src/typedef.h b/src/typedef.h
+index 8d2efcc..1e304e8 100644
+--- a/src/typedef.h
++++ b/src/typedef.h
+@@ -27,7 +27,7 @@
+ 
+ // comment this out if you have no GL/gl.h available...
+ 
+-#define HAVE_GL_H	// 2008-07-31 ; also with mingw comment this out???
++// #define HAVE_GL_H	// 2008-07-31 ; also with mingw comment this out??? 
+ 
+ // added by Robert Williams for Compaq cxx, alpha 11/28/01
+ 
diff --git a/sci-libs/libghemical/files/libghemical-2.99.1-gl.patch b/sci-libs/libghemical/files/libghemical-2.99.1-gl.patch
new file mode 100644
index 000000000000..ad46079e945d
--- /dev/null
+++ b/sci-libs/libghemical/files/libghemical-2.99.1-gl.patch
@@ -0,0 +1,26 @@
+diff --git a/configure.ac b/configure.ac
+index b01e5fa..943890b 100644
+--- a/configure.ac
++++ b/configure.ac
+@@ -151,7 +151,7 @@ fi
+ # Checks for header files.
+ # ^^^^^^^^^^^^^^^^^^^^^^^^
+ 
+-AC_CHECK_HEADERS([GL/gl.h])
++# AC_CHECK_HEADERS([GL/gl.h])
+ 
+ # Checks for typedefs, structures, and compiler characteristics.
+ # ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+diff --git a/src/typedef.h b/src/typedef.h
+index 8d2efcc..0ba62fe 100644
+--- a/src/typedef.h
++++ b/src/typedef.h
+@@ -27,7 +27,7 @@
+ 
+ // comment this out if you have no GL/gl.h available...
+ 
+-#define HAVE_GL_H	// 2008-07-31 ; also with mingw comment this out???
++// #define HAVE_GL_H	// 2008-07-31 ; also with mingw comment this out???
+ 
+ // added by Robert Williams for Compaq cxx, alpha 11/28/01
+ 
diff --git a/sci-libs/libghemical/libghemical-3.0.0.ebuild b/sci-libs/libghemical/libghemical-3.0.0.ebuild
new file mode 100644
index 000000000000..6a3c64969ac5
--- /dev/null
+++ b/sci-libs/libghemical/libghemical-3.0.0.ebuild
@@ -0,0 +1,40 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+inherit autotools
+
+DESCRIPTION="Chemical quantum mechanics and molecular mechanics"
+HOMEPAGE="http://bioinformatics.org/ghemical/"
+SRC_URI="http://www.bioinformatics.org/ghemical/download/current/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="amd64 ppc x86"
+IUSE="mopac7 mpqc static-libs"
+
+RDEPEND="
+	mopac7? ( >=sci-chemistry/mopac7-1.13-r1 )
+	mpqc? (
+		>=sci-chemistry/mpqc-2.3.1-r1
+		virtual/blas
+		virtual/lapack
+	)"
+DEPEND="${RDEPEND}
+		virtual/pkgconfig"
+
+PATCHES=( "${FILESDIR}"/${PN}-2.98-gl.patch )
+
+src_prepare() {
+	default
+	eautoreconf
+}
+
+src_configure() {
+	econf \
+		--enable-shared \
+		$(use_enable mopac7) \
+		$(use_enable mpqc) \
+		$(use_enable static-libs static)
+}
diff --git a/sci-libs/libghemical/metadata.xml b/sci-libs/libghemical/metadata.xml
new file mode 100644
index 000000000000..82a6530d10c8
--- /dev/null
+++ b/sci-libs/libghemical/metadata.xml
@@ -0,0 +1,21 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+  <maintainer type="project">
+    <email>sci-chemistry@gentoo.org</email>
+    <name>Gentoo Chemistry Project</name>
+  </maintainer>
+  <longdescription>
+Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models 
+and molecular mechanics models (there is an experimental Tripos 5.2-like force 
+field for organic molecules). Also a tool for reduced protein models is 
+included. Geometry optimization, molecular dynamics and a large set of 
+visualization tools are currently available.
+</longdescription>
+  <use>
+    <flag name="mopac7">Use <pkg>sci-chemistry/mopac7</pkg> for semi-empirical
+    calculations</flag>
+    <flag name="mpqc">Use <pkg>sci-chemistry/mpqc</pkg> for quantum-mechanical
+    calculations</flag>
+  </use>
+</pkgmetadata>