[gentoo-commits] proj/sci:master commit in: sci-libs/rdkit/files/, sci-libs/rdkit/
commit: ebaf7f2da08feb9b7e0460f6ef8fadec55d91c12
Author: Andrew Ammerlaan gentoo org>
AuthorDate: Mon Jan 24 18:42:28 2022 +
Commit: Andrew Ammerlaan gentoo org>
CommitDate: Mon Jan 24 18:42:28 2022 +
URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=ebaf7f2d
sci-libs/rdkit: bump to 2021.09.4
Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Andrew Ammerlaan gentoo.org>
.../rdkit-2020.03.6-no_dynamic_checking.patch | 59 --
.../files/rdkit-2021.09.4-find-rapidjson.patch | 22
sci-libs/rdkit/rdkit-2020.03.6.ebuild | 57 -
sci-libs/rdkit/rdkit-2021.09.4.ebuild | 58 +
4 files changed, 80 insertions(+), 116 deletions(-)
diff --git a/sci-libs/rdkit/files/rdkit-2020.03.6-no_dynamic_checking.patch
b/sci-libs/rdkit/files/rdkit-2020.03.6-no_dynamic_checking.patch
deleted file mode 100644
index 2f7656245..0
--- a/sci-libs/rdkit/files/rdkit-2020.03.6-no_dynamic_checking.patch
+++ /dev/null
@@ -1,59 +0,0 @@
a/External/catch/CMakeLists.txt2020-09-28 05:09:11.307595711 -0400
-+++ b/External/catch/CMakeLists.txt2020-09-28 05:10:35.188570785 -0400
-@@ -13,9 +13,6 @@
- message("-- Catch not found in ${CATCH_DIR}")
- include(RDKitUtils)
- set(RELEASE_NO "2.1.2")
--
downloadAndCheckMD5("https://github.com/catchorg/Catch2/archive/v${RELEASE_NO}.tar.gz;
--"${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz"
--"4c5740d7446d9b4e3735dcff0951aaca")
- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
- ${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz
- WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
a/External/CoordGen/CMakeLists.txt 2020-09-28 05:13:38.351584109 -0400
-+++ b/External/CoordGen/CMakeLists.txt 2020-09-28 05:15:49.396007762 -0400
-@@ -38,9 +38,6 @@
-
- if(NOT EXISTS "${MAEPARSER_DIR}/MaeParser.hpp")
- set(RELEASE_NO "1.2.3")
--set(MD5 "4ead02a0bf87110d1caae79ab42a5747")
--
downloadAndCheckMD5("https://github.com/schrodinger/maeparser/archive/v${RELEASE_NO}.tar.gz;
-- "${CMAKE_CURRENT_SOURCE_DIR}/maeparser-v${RELEASE_NO}.tar.gz"
${MD5})
- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
- ${CMAKE_CURRENT_SOURCE_DIR}/maeparser-v${RELEASE_NO}.tar.gz
- WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
a/External/CoordGen/CMakeLists.txt 2020-09-28 05:31:21.353305949 -0400
-+++ b/External/CoordGen/CMakeLists.txt 2020-09-28 05:32:04.187783628
-0400
-@@ -67,9 +67,6 @@
-
- if(NOT EXISTS "${COORDGEN_DIR}/sketcherMinimizer.h")
- set(RELEASE_NO "1.4.0")
--set(MD5 "5f663c8809b494f0548dd504c011c739")
--
downloadAndCheckMD5("https://github.com/schrodinger/coordgenlibs/archive/v${RELEASE_NO}.tar.gz;
-- "${CMAKE_CURRENT_SOURCE_DIR}/coordgenlibs-${RELEASE_NO}.tar.gz"
${MD5})
- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
- ${CMAKE_CURRENT_SOURCE_DIR}/coordgenlibs-${RELEASE_NO}.tar.gz
- WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
a/External/RingFamilies/CMakeLists.txt 2020-09-18 11:18:37.0
-0400
-+++ b/External/RingFamilies/CMakeLists.txt 2020-09-28 05:35:04.427800305
-0400
-@@ -8,9 +8,6 @@
-
- if(NOT EXISTS "${URFLIB_DIR}/RingDecomposerLib.h")
- set(RELEASE_NO "1.1.3_rdkit")
--set(MD5 "e9a0bcdda8b921a35e812b9888a9a874")
--
downloadAndCheckMD5("https://github.com/rareylab/RingDecomposerLib/archive/v${RELEASE_NO}.tar.gz;
--
"${CMAKE_CURRENT_SOURCE_DIR}/RingDecomposerLib-v${RELEASE_NO}.tar.gz" ${MD5})
- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
- ${CMAKE_CURRENT_SOURCE_DIR}/RingDecomposerLib-v${RELEASE_NO}.tar.gz
- WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
a/Code/GraphMol/MolInterchange/CMakeLists.txt 2020-09-18
11:18:37.0 -0400
-+++ b/Code/GraphMol/MolInterchange/CMakeLists.txt 2020-09-28
05:36:47.759960868 -0400
-@@ -1,8 +1,5 @@
-
- if(NOT EXISTS "${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0")
--
downloadAndCheckMD5("https://github.com/Tencent/rapidjson/archive/v1.1.0.tar.gz;
-- "${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0.tar.gz"
-- "badd12c511e081fec6c89c43a7027bce")
- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
- ${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0.tar.gz
- WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/External)
diff --git a/sci-libs/rdkit/files/rdkit-2021.09.4-find-rapidjson.patch
b/sci-libs/rdkit/files/rdkit-2021.09.4-find-rapidjson.patch
new file mode 100644
index 0..94a209e0f
--- /dev/null
+++ b/sci-libs/rdkit/files/rdkit-2021.09.4-find-rapidjson.patch
@@ -0,0 +1,22 @@
+diff --git a/Code/GraphMol/MolInterchange/CMakeLists.txt
b/Code/GraphMol/MolInterchange/CMakeLists.txt
+index 8027444..6a8c715 100644
+--- a/Code/GraphMol/MolInterchange/CMakeLists.txt
b/Code/GraphMol/MolInterchange/CMakeLists.txt
[gentoo-commits] proj/sci:master commit in: sci-libs/rdkit/files/, sci-libs/rdkit/
commit: 635d1bb2e9b12adaeac34520574f708976eeaf37
Author: Horea Christian chymera eu>
AuthorDate: Mon Sep 28 09:59:00 2020 +
Commit: Horea Christian gmail com>
CommitDate: Mon Sep 28 09:59:00 2020 +
URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=635d1bb2
sci-libs/rdkit: version and PYTHON_COMPAT update
Package-Manager: Portage-3.0.8, Repoman-3.0.1
Signed-off-by: Horea Christian chymera.eu>
.../rdkit-2020.03.6-no_dynamic_checking.patch | 59 ++
sci-libs/rdkit/rdkit-2015.03.1.ebuild | 40 ---
sci-libs/rdkit/rdkit-2020.03.6.ebuild | 56
sci-libs/rdkit/rdkit-.ebuild | 39 --
4 files changed, 115 insertions(+), 79 deletions(-)
diff --git a/sci-libs/rdkit/files/rdkit-2020.03.6-no_dynamic_checking.patch
b/sci-libs/rdkit/files/rdkit-2020.03.6-no_dynamic_checking.patch
new file mode 100644
index 0..2f7656245
--- /dev/null
+++ b/sci-libs/rdkit/files/rdkit-2020.03.6-no_dynamic_checking.patch
@@ -0,0 +1,59 @@
+--- a/External/catch/CMakeLists.txt2020-09-28 05:09:11.307595711 -0400
b/External/catch/CMakeLists.txt2020-09-28 05:10:35.188570785 -0400
+@@ -13,9 +13,6 @@
+ message("-- Catch not found in ${CATCH_DIR}")
+ include(RDKitUtils)
+ set(RELEASE_NO "2.1.2")
+-
downloadAndCheckMD5("https://github.com/catchorg/Catch2/archive/v${RELEASE_NO}.tar.gz;
+-"${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz"
+-"4c5740d7446d9b4e3735dcff0951aaca")
+ execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+ ${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz
+ WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+--- a/External/CoordGen/CMakeLists.txt 2020-09-28 05:13:38.351584109 -0400
b/External/CoordGen/CMakeLists.txt 2020-09-28 05:15:49.396007762 -0400
+@@ -38,9 +38,6 @@
+
+ if(NOT EXISTS "${MAEPARSER_DIR}/MaeParser.hpp")
+ set(RELEASE_NO "1.2.3")
+-set(MD5 "4ead02a0bf87110d1caae79ab42a5747")
+-
downloadAndCheckMD5("https://github.com/schrodinger/maeparser/archive/v${RELEASE_NO}.tar.gz;
+- "${CMAKE_CURRENT_SOURCE_DIR}/maeparser-v${RELEASE_NO}.tar.gz"
${MD5})
+ execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+ ${CMAKE_CURRENT_SOURCE_DIR}/maeparser-v${RELEASE_NO}.tar.gz
+ WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+--- a/External/CoordGen/CMakeLists.txt 2020-09-28 05:31:21.353305949 -0400
b/External/CoordGen/CMakeLists.txt 2020-09-28 05:32:04.187783628
-0400
+@@ -67,9 +67,6 @@
+
+ if(NOT EXISTS "${COORDGEN_DIR}/sketcherMinimizer.h")
+ set(RELEASE_NO "1.4.0")
+-set(MD5 "5f663c8809b494f0548dd504c011c739")
+-
downloadAndCheckMD5("https://github.com/schrodinger/coordgenlibs/archive/v${RELEASE_NO}.tar.gz;
+- "${CMAKE_CURRENT_SOURCE_DIR}/coordgenlibs-${RELEASE_NO}.tar.gz"
${MD5})
+ execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+ ${CMAKE_CURRENT_SOURCE_DIR}/coordgenlibs-${RELEASE_NO}.tar.gz
+ WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+--- a/External/RingFamilies/CMakeLists.txt 2020-09-18 11:18:37.0
-0400
b/External/RingFamilies/CMakeLists.txt 2020-09-28 05:35:04.427800305
-0400
+@@ -8,9 +8,6 @@
+
+ if(NOT EXISTS "${URFLIB_DIR}/RingDecomposerLib.h")
+ set(RELEASE_NO "1.1.3_rdkit")
+-set(MD5 "e9a0bcdda8b921a35e812b9888a9a874")
+-
downloadAndCheckMD5("https://github.com/rareylab/RingDecomposerLib/archive/v${RELEASE_NO}.tar.gz;
+-
"${CMAKE_CURRENT_SOURCE_DIR}/RingDecomposerLib-v${RELEASE_NO}.tar.gz" ${MD5})
+ execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+ ${CMAKE_CURRENT_SOURCE_DIR}/RingDecomposerLib-v${RELEASE_NO}.tar.gz
+ WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+--- a/Code/GraphMol/MolInterchange/CMakeLists.txt 2020-09-18
11:18:37.0 -0400
b/Code/GraphMol/MolInterchange/CMakeLists.txt 2020-09-28
05:36:47.759960868 -0400
+@@ -1,8 +1,5 @@
+
+ if(NOT EXISTS "${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0")
+-
downloadAndCheckMD5("https://github.com/Tencent/rapidjson/archive/v1.1.0.tar.gz;
+- "${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0.tar.gz"
+- "badd12c511e081fec6c89c43a7027bce")
+ execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+ ${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0.tar.gz
+ WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/External)
diff --git a/sci-libs/rdkit/rdkit-2015.03.1.ebuild
b/sci-libs/rdkit/rdkit-2015.03.1.ebuild
deleted file mode 100644
index 818630481..0
--- a/sci-libs/rdkit/rdkit-2015.03.1.ebuild
+++ /dev/null
@@ -1,40 +0,0 @@
-# Copyright 1999-2015 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python{2_7,3_4} )
-
-inherit cmake-utils python-r1
-
-DESCRIPTION="Cheminformatics and machine-learning software written in C++ and
Python"
