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sm-commit - [SM-Commit] GIT changes to master grimoire by Treeve Jelbert (2d29448ad33ddfffd88cb4a0b37447015d9808c0)

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[SM-Commit] GIT changes to master grimoire by Treeve Jelbert (2d29448ad33ddfffd88cb4a0b37447015d9808c0)

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  • From: Treeve Jelbert <scm AT sourcemage.org>
  • To: sm-commit AT lists.ibiblio.org
  • Subject: [SM-Commit] GIT changes to master grimoire by Treeve Jelbert (2d29448ad33ddfffd88cb4a0b37447015d9808c0)
  • Date: Sun, 27 Aug 2023 13:31:33 +0000
GIT changes to master grimoire by Treeve Jelbert <treeve AT sourcemage.org>:

libs/openbabel/CONFIGURE | 1 +
libs/openbabel/DEPENDS | 9 ++++++---
libs/openbabel/DETAILS | 18 ++++++++++--------
libs/openbabel/HISTORY | 7 +++++++
libs/openbabel/PRE_BUILD | 5 +++++
science-libs/avogadrolibs/DEPENDS | 7 +++++--
science-libs/avogadrolibs/DETAILS | 10 +++++-----
science-libs/avogadrolibs/HISTORY | 6 ++++++
science-libs/avogadrolibs/PRE_BUILD | 3 ---
9 files changed, 45 insertions(+), 21 deletions(-)

New commits:
commit 2d29448ad33ddfffd88cb4a0b37447015d9808c0
Author: Treeve Jelbert <treeve AT sourcemage.org>
Commit: Treeve Jelbert <treeve AT sourcemage.org>

openbabel - fix build

commit 06f8f34e27854dec7a36fec5ecc18c707f46469e
Author: Treeve Jelbert <treeve AT sourcemage.org>
Commit: Treeve Jelbert <treeve AT sourcemage.org>

openbabel tweaks

commit b5eab6f96c13de23182aa3dde40d3ca78f72b042
Author: Treeve Jelbert <treeve AT sourcemage.org>
Commit: Treeve Jelbert <treeve AT sourcemage.org>

openbabel: => 3.1.1

commit f7b1a5a14fbf7940f209ef27502e845bdfaa5407
Author: Treeve Jelbert <treeve AT sourcemage.org>
Commit: Treeve Jelbert <treeve AT sourcemage.org>

avogadrolibs: => 1.97.0

diff --git a/libs/openbabel/CONFIGURE b/libs/openbabel/CONFIGURE
new file mode 100755
index 0000000..b2f02c3
--- /dev/null
+++ b/libs/openbabel/CONFIGURE
@@ -0,0 +1 @@
+source $GRIMOIRE/CMAKE_CONFIGURE
diff --git a/libs/openbabel/DEPENDS b/libs/openbabel/DEPENDS
index 05e79a8..7e2c772 100755
--- a/libs/openbabel/DEPENDS
+++ b/libs/openbabel/DEPENDS
@@ -1,8 +1,11 @@
-depends cmake &&
+source $GRIMOIRE/CMAKE_DEPENDS &&
depends -sub CXX gcc &&
depends libxml2 &&
-depends EIGEN &&
+depends eigen3 &&
+depends boost &&
+depends rapidjson &&
optional_depends cairo '' '' 'support PNG output' &&
optional_depends WXWIDGET '' '-DBUILD_GUI=0' 'build a GUI' &&
-optional_depends pcre '' '' 'regular expressions support' &&
optional_depends zlib '' '' 'compression support'
+# https://github.com/schrodinger/maeparser
+# inchi https://www.inchi-trust.org/inchi-source-code-repository/
diff --git a/libs/openbabel/DETAILS b/libs/openbabel/DETAILS
index 4085630..1aa11e3 100755
--- a/libs/openbabel/DETAILS
+++ b/libs/openbabel/DETAILS
@@ -1,17 +1,19 @@
+source $GRIMOIRE/CMAKE_FUNCTIONS
SPELL=openbabel
if [[ $DEV_VER = y ]];then
- VERSION=2.3.2
-
SOURCE_HASH=sha512:d0e1f8b758ffdd65ec6c31d988bffe3279355e286ce69fad12c5905b3b832e2b73ee95b1061b1576aba1ee9fe4da5e31ec30350c473be17493c657dc80caf919
+ VERSION=3.1.1
+
SOURCE_HASH=sha512:e5dc15c0efe10da2ad75b44f5f391cd8dadb4126ce6978f8015f468c93f040ed5bb031ddf5289615644c48ecf66cbbcf84ad55c3ef3977b6c325a85c64708f23
SOURCE=$SPELL-$VERSION.tar.gz
else
- VERSION=2.3.2
-
SOURCE_HASH=sha512:d0e1f8b758ffdd65ec6c31d988bffe3279355e286ce69fad12c5905b3b832e2b73ee95b1061b1576aba1ee9fe4da5e31ec30350c473be17493c657dc80caf919
- SOURCE=$SPELL-$VERSION.tar.gz
+ VERSION=3.1.1
+
SOURCE_HASH=sha512:e5dc15c0efe10da2ad75b44f5f391cd8dadb4126ce6978f8015f468c93f040ed5bb031ddf5289615644c48ecf66cbbcf84ad55c3ef3977b6c325a85c64708f23
+ SOURCE=$SPELL-$VERSION-source.tar.bz2
fi
-
SOURCE_URL[0]=http://downloads.sourceforge.net/sourceforge/${SPELL}/${SOURCE}
+VX=${VERSION/./-}
+VX=${VX/./-}
+
SOURCE_URL[0]=https://github.com/openbabel/openbabel/releases/download/openbabel-$VX/$SOURCE
SOURCE_DIRECTORY=$BUILD_DIRECTORY/$SPELL-$VERSION
-# SOURCE_GPG="gurus.gpg:${SOURCE}.sig"
- WEB_SITE=http://openbabel.sourceforge.net/wiki/Main_Page
+ WEB_SITE=http://openbabel.org
ENTERED=20031114
LICENSE[0]=GPL
KEYWORDS="science libs"
diff --git a/libs/openbabel/HISTORY b/libs/openbabel/HISTORY
index 21d9986..245f47a 100644
--- a/libs/openbabel/HISTORY
+++ b/libs/openbabel/HISTORY
@@ -1,3 +1,10 @@
+2023-08-27 Treeve Jelbert <treeve AT sourcemage.org>
+ * DETAILS: version 3.1.1
+ download from github
+ * DEPENDS: drop pcre; add rapidjson, boost
+ * DETAILS CONFIGURE DEPENDS: improve cmake usage
+ * PRE_BUILD: added, fix build
+
2015-05-25 Thomas Orgis <sobukus AT sourcemage.org>
* DETAILS: remove SOURCEFORGE_URL usage (automated)

diff --git a/libs/openbabel/PRE_BUILD b/libs/openbabel/PRE_BUILD
new file mode 100755
index 0000000..08ac73d
--- /dev/null
+++ b/libs/openbabel/PRE_BUILD
@@ -0,0 +1,5 @@
+default_pre_build &&
+cd $SOURCE_DIRECTORY &&
+sed -i '/math.h/a \
+#include <ctime> \n
+' include/openbabel/obutil.h
diff --git a/science-libs/avogadrolibs/DEPENDS
b/science-libs/avogadrolibs/DEPENDS
index d875d31..b080c0e 100755
--- a/science-libs/avogadrolibs/DEPENDS
+++ b/science-libs/avogadrolibs/DEPENDS
@@ -3,8 +3,11 @@ depends eigen3 &&
depends glew &&
depends libx11 &&
depends OPENGL &&
-depends python &&
-depends molequeue &&
+#depends python &&
+#depends molequeue &&
optional_depends hdf5 ' -DUSE_HDF5=1' ' -DUSE_HDF5=0' 'build HDF5 features'
&&
+optional_depends libmsym ' -DUSE_LIBMSYM=1' -DUSE_LIBMSYM=0'' 'LIBSYM
support' &&
+optional_depends mmtf-cpp ' -DUSE_MMTF=1' ' -DUSE_MMTF=0' 'MMTF support' &&
+optional_depends spglib ' -DUSE_SPGLIB=1' ' -DUSE_SPGLIB=0' 'SPG support' &&
optional_depends qtbase ' -DUSE_QT=1' ' -DUSE_QT=0' 'build qt5 features' &&
optional_depends vtk ' -DUSE_VTK=1' ' -DUSE_VTK=0' 'build visualisation
modules'
diff --git a/science-libs/avogadrolibs/DETAILS
b/science-libs/avogadrolibs/DETAILS
index c84692e..1897b87 100755
--- a/science-libs/avogadrolibs/DETAILS
+++ b/science-libs/avogadrolibs/DETAILS
@@ -1,10 +1,10 @@
SPELL=avogadrolibs
- VERSION=0.9.0
-
SOURCE_HASH=sha512:d4deca3a7f47f1ff41f9a295eea79fff090768a6b9a095ec472cf96ddbd7b9b812b1e9430ea182f856bf902131671e371e5516cbf5b7026c286d0479bae677df
- SOURCE=$SPELL-$VERSION.tar.bz2
+ VERSION=1.97.0
+
SOURCE_HASH=sha512:a0ad3ba294db5f0fff35087ff0f616fdcaefc7b4abfa470c9fd26326ad14f73e3584c18a7111b671998d8a23a50091307520f01f79295fc7ea52ae2d78716c7e
+ SOURCE=$SPELL-$VERSION.tar.gz
SOURCE_DIRECTORY=$BUILD_DIRECTORY/$SPELL-$VERSION
- WEB_SITE=http://www.openchemistry.org
-
SOURCE_URL[0]=https://downloads.sourceforge.net/sourceforge/avogadro/$SOURCE
+ WEB_SITE=https://www.openchemistry.org
+
SOURCE_URL[0]=https://github.com/OpenChemistry/avogadrolibs/archive/refs/tags/$VERSION.tar.gz
LICENSE[0]=BSD
ENTERED=20130713
KEYWORDS="chemistry editory"
diff --git a/science-libs/avogadrolibs/HISTORY
b/science-libs/avogadrolibs/HISTORY
index f347e96..cffb085 100644
--- a/science-libs/avogadrolibs/HISTORY
+++ b/science-libs/avogadrolibs/HISTORY
@@ -1,3 +1,9 @@
+2023-08-27 Treeve Jelbert <treeve AT sourcemage.org>
+ * DETAILS: version 1.97.0
+ download from github
+ * DEPENDS: add libmsym mmtf spglib
+ * PRE_BUILD: deleted
+
2016-10-31 Treeve Jelbert <treeve AT sourcemage.org>
* DETAILS: version 0.9.0
* CONFIGURE, INSTALL: added
diff --git a/science-libs/avogadrolibs/PRE_BUILD
b/science-libs/avogadrolibs/PRE_BUILD
deleted file mode 100755
index c17d089..0000000
--- a/science-libs/avogadrolibs/PRE_BUILD
+++ /dev/null
@@ -1,3 +0,0 @@
-default_pre_build &&
-cd $SOURCE_DIRECTORY &&
-rm cmake/GenerateExportHeader.cmake cmake/Check* cmake/FindGLEW*


  • [SM-Commit] GIT changes to master grimoire by Treeve Jelbert (2d29448ad33ddfffd88cb4a0b37447015d9808c0), Treeve Jelbert, 08/27/2023

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