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10 changed files with 740 additions and 281 deletions
6
.gitignore
vendored
6
.gitignore
vendored
|
|
@ -1 +1,7 @@
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|||
apbs-1.2.1-source.tar.gz
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/apbs-1.3-source.tar.gz
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||||
/APBS-1.4-source.tar.gz
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/apbs-1.5.tar.gz
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||||
/apbs-pdb2pqr-dfb858d32674438fb8c21421acc86e21667eb8cb.tar.gz
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||||
/apbs-pdb2pqr-vAPBS-3.0.0.tar.gz
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/apbs-3.0.0.tar.gz
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|
|
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|||
23
apbs-c99.patch
Normal file
23
apbs-c99.patch
Normal file
|
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@ -0,0 +1,23 @@
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|||
Partial backport of this commit, to avoid an implicit declaration of
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getpid and future build failures:
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Author: Noah Oblath <nsoblath@gmail.com>
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Date: Mon Jan 24 15:33:56 2022 -0800
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Nsoblath/issue 163 (#171)
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diff -ur apbs-3.0.0.orig/contrib/iapbs/src/apbs_driver.c apbs-3.0.0/contrib/iapbs/src/apbs_driver.c
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--- apbs-3.0.0.orig/contrib/iapbs/src/apbs_driver.c 2020-05-30 03:47:30.000000000 +0200
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+++ apbs-3.0.0/contrib/iapbs/src/apbs_driver.c 2023-02-06 07:58:46.215007012 +0100
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@@ -18,6 +18,11 @@
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#include "apbs_driver.h"
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+#ifdef WIN32
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+#include <process.h>
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+#else
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+#include <unistd.h>
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+#endif
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/*! \def MAX_BUF_SIZE
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\brief Buffer size for internal APBS string input.
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325
apbs-cmake.patch
Normal file
325
apbs-cmake.patch
Normal file
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@ -0,0 +1,325 @@
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--- a/apbs/CMakeLists.txt_orig 2018-05-20 13:00:17.451341064 -0400
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+++ b/apbs/CMakeLists.txt 2018-05-20 13:00:47.917440250 -0400
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@@ -1,4 +1,5 @@
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-cmake_minimum_required (VERSION 3.12)
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+cmake_minimum_required(VERSION 3.13...4.0)
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+set(CMAKE_POSITION_INDEPENDENT_CODE ON)
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################################################################################
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# TODO: Add licensing and authorship information
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@@ -7,7 +8,6 @@
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# (configure.ac:1306)
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################################################################################
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set(CMAKE_VERBOSE_MAKEFILE true)
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-cmake_policy(SET CMP0054 OLD)
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cmake_policy(SET CMP0042 NEW)
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set(CMAKE_MACOSX_RPATH 1)
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@@ -70,10 +71,10 @@
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set(TOOLS_PATH ${APBS_BUILD}/tools)
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set(APBS_BINARY ${EXECUTABLE_OUTPUT_PATH}/apbs)
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-set(LIBRARY_INSTALL_PATH lib)
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-set(HEADER_INSTALL_PATH include/apbs)
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+set(LIBRARY_INSTALL_PATH ${LIB_INSTALL_DIR})
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+set(HEADER_INSTALL_PATH ${INCLUDE_INSTALL_DIR}/apbs)
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set(EXECUTABLE_INSTALL_PATH bin)
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-set(SHARE_INSTALL_PATH share/apbs)
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+set(SHARE_INSTALL_PATH ${SHARE_INSTALL_PREFIX}/apbs)
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set(APBS_LIBS)
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set(APBS_LIB_DIRS)
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@@ -85,7 +86,7 @@
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PATHS "${APBS_ROOT}"
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DOC "The path to the external git submodules")
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-set(SYS_LIBPATHS /usr/lib64)
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+#set(SYS_LIBPATHS /usr/lib64)
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#list(APPEND SYS_LIBPATHS /usr/lib64)
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@@ -139,11 +140,6 @@
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################################################################################
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message(STATUS "Setting lookup paths for headers and libraries")
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-set(CMAKE_INCLUDE_PATH "${CMAKE_INCLUDE_PATH}")
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-list(APPEND CMAKE_INCLUDE_PATH /usr/include)
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-list(APPEND CMAKE_INCLUDE_PATH /usr/local/include)
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-
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-
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################################################################################
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# Enable ansi pedantic compiling #
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################################################################################
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@@ -307,12 +303,12 @@
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################################################################################
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if(NOT ENABLE_FETK)
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# We'll use autotools to build MALOC if FETK is enabled.
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- add_subdirectory(${EXTERNALS_PATH}/fetk/maloc)
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- include_directories(${EXTERNALS_PATH}/fetk/maloc/src/base
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- ${EXTERNALS_PATH}/fetk/maloc/src/vsys
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- ${EXTERNALS_PATH}/fetk/maloc/src/vsh
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- ${EXTERNALS_PATH}/fetk/maloc/src/psh)
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- list(APPEND APBS_LIB_DIRS ${EXTERNALS_PATH}/fetk/maloc/lib)
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+ #add_subdirectory(${EXTERNALS_PATH}/fetk/maloc)
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+ #include_directories(${EXTERNALS_PATH}/fetk/maloc/src/base
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+ # ${EXTERNALS_PATH}/fetk/maloc/src/vsys
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+ # ${EXTERNALS_PATH}/fetk/maloc/src/vsh
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+ # ${EXTERNALS_PATH}/fetk/maloc/src/psh)
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+ #list(APPEND APBS_LIB_DIRS ${EXTERNALS_PATH}/fetk/maloc/lib)
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list(APPEND APBS_LIBS maloc)
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endif()
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@@ -778,10 +774,10 @@
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################################################################################
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# Set up additional directories to install #
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################################################################################
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-install(DIRECTORY ${APBS_ROOT}/doc
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- DESTINATION ${SHARE_INSTALL_PATH}
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- PATTERN "programmer" EXCLUDE
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- PATTERN "CMakeLists.txt" EXCLUDE)
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+#install(DIRECTORY ${APBS_ROOT}/doc
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+# DESTINATION ${SHARE_INSTALL_PATH}
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+# PATTERN "programmer" EXCLUDE
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+# PATTERN "CMakeLists.txt" EXCLUDE)
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|
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if(BUILD_DOC)
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install(DIRECTORY ${APBS_BUILD}/doc/programmer
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@@ -791,27 +787,11 @@
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PATTERN "mainpage.h" EXCLUDE)
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endif()
|
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|
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-install(DIRECTORY ${APBS_ROOT}/examples
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- DESTINATION ${SHARE_INSTALL_PATH})
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-
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-install(DIRECTORY ${APBS_ROOT}/tests
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- DESTINATION ${SHARE_INSTALL_PATH}
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- FILES_MATCHING
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- PATTERN "*.py"
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- PATTERN "README")
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-
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-if(BUILD_TOOLS)
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- install(DIRECTORY ${APBS_ROOT}/tools
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- DESTINATION ${SHARE_INSTALL_PATH}
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- USE_SOURCE_PERMISSIONS
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- PATTERN "CMakeLists.txt"
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- PATTERN "matlab" EXCLUDE)
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-
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- if(NOT "${APBS_ROOT}" STREQUAL "${APBS_BUILD}")
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- install(DIRECTORY ${APBS_BUILD}/tools/bin
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+if(NOT "${APBS_ROOT}" STREQUAL "${APBS_BUILD}")
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+ install(
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+ DIRECTORY ${APBS_BUILD}/tools/bin
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DESTINATION ${SHARE_INSTALL_PATH}/tools
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USE_SOURCE_PERMISSIONS)
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- endif()
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endif()
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|
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################################################################################
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||||
@@ -880,7 +860,7 @@
|
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set(CPACK_PACKAGE_NAME "${PACKAGE_NAME}")
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set(CPACK_PACKAGE_DESCRIPTION "APBS - Adaptive Poisson Boltzmann Solver")
|
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|
||||
-set(CPACK_RESOURCE_FILE_LICENSE "${PROJECT_SOURCE_DIR}/../LICENSE.md")
|
||||
+set(CPACK_RESOURCE_FILE_LICENSE "${PROJECT_SOURCE_DIR}/LICENSE.md")
|
||||
set(CPACK_PACKAGE_DESCRIPTION_FILE "${PROJECT_SOURCE_DIR}/README.md")
|
||||
|
||||
set(CPACK_SOURCE_IGNORE_FILES "${PROJECT_BINARY_DIR};/.git/;.gitignore;/tools/matlab/")
|
||||
--- a/apbs/src/CMakeLists.txt_orig 2018-05-20 13:00:20.518351049 -0400
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||||
+++ b/apbs/src/CMakeLists.txt 2018-05-20 13:00:47.917440250 -0400
|
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@@ -1,4 +1,4 @@
|
||||
-cmake_minimum_required(VERSION 2.8)
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+cmake_minimum_required(VERSION 3.13...4.0)
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|
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macro(add_items TYPE)
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|
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@@ -32,11 +32,11 @@
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message(STATUS "With external header files ${EXTERNAL_HEADERS}")
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message(STATUS "With internal header files ${INTERNAL_HEADERS}")
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message(STATUS "With library dependencies ${LIBRARY_DEPENDENCIES}")
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- add_library(${LIBRARY_NAME} ${SOURCES} ${EXTERNAL_HEADERS} ${INTERNAL_HEADERS})
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||||
- target_link_libraries(${LIBRARY_NAME} ${LIBRARY_DEPENDENCIES})
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||||
+ add_library(${LIBRARY_NAME} OBJECT ${SOURCES} ${EXTERNAL_HEADERS} ${INTERNAL_HEADERS})
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||||
+ # target_link_libraries(${LIBRARY_NAME} ${LIBRARY_DEPENDENCIES})
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||||
#add_dependencies(${LIBRARY_NAME} ${LIBRARY_DEPENDENCIES})
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INSTALL(FILES ${EXTERNAL_HEADERS} DESTINATION ${HEADER_INSTALL_PATH}/${LIBRARY})
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||||
- INSTALL(TARGETS ${LIBRARY_NAME} DESTINATION ${LIBRARY_INSTALL_PATH})
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+ # INSTALL(TARGETS ${LIBRARY_NAME} DESTINATION ${LIBRARY_INSTALL_PATH})
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list(APPEND APBS_INTERNAL_LIBS ${LIBRARY_NAME})
|
||||
set(APBS_INTERNAL_LIBS ${APBS_INTERNAL_LIBS} PARENT_SCOPE)
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message(STATUS "Added ${LIBRARY_NAME}")
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@@ -45,6 +45,11 @@
|
||||
add_subdirectory(generic)
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add_subdirectory(pmgc)
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add_subdirectory(mg)
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+add_library(apbs SHARED $<TARGET_OBJECTS:apbs_generic> $<TARGET_OBJECTS:apbs_pmgc> $<TARGET_OBJECTS:apbs_mg>)
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+# set a SOVERSION to keep packager happy
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+SET_TARGET_PROPERTIES(apbs PROPERTIES SOVERSION "1")
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+target_link_libraries(apbs ${LIBRARY_DEPENDENCIES})
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+INSTALL(TARGETS apbs LIBRARY DESTINATION ${LIBRARY_INSTALL_PATH})
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if(ENABLE_FETK)
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add_subdirectory(fem)
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@@ -56,7 +61,7 @@
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message(STATUS "External Headers: ${EXTERNAL_HEADERS}")
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#add_executable(apbs main.c routines.c)
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-add_executable(apbs main.c apbs.h routines.c routines.h)
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+add_executable(apbs-bin main.c apbs.h routines.c routines.h)
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message(STATUS " ")
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message(STATUS "APBS Libraries: ${APBS_LIBS}")
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message(STATUS "Internal Libraries: ${APBS_INTERNAL_LIBS}")
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||||
@@ -64,7 +69,8 @@
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#add_dependencies(apbs ${BEM_LIB})
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#target_include_directories(apbs PRIVATE apbs.h routines.h)
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-target_link_libraries(apbs ${APBS_LIBS} ${APBS_INTERNAL_LIBS} ${APBS_LIBS})
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+target_link_libraries(apbs-bin ${APBS_LIBS} apbs)
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||||
+SET_TARGET_PROPERTIES(apbs-bin PROPERTIES OUTPUT_NAME apbs)
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||||
#add_dependencies(apbs ${APBS_LIBS} ${APBS_INTERNAL_LIBS} ${APBS_LIBS})
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||||
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||||
configure_file(
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@@ -79,6 +85,6 @@
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||||
endif()
|
||||
|
||||
INSTALL(FILES apbs.h routines.h DESTINATION ${HEADER_INSTALL_PATH})
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||||
-INSTALL(TARGETS apbs DESTINATION ${EXECUTABLE_INSTALL_PATH})
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||||
+INSTALL(TARGETS apbs-bin DESTINATION ${EXECUTABLE_INSTALL_PATH})
|
||||
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||||
message(STATUS ${CMAKE_C_FLAGS})
|
||||
--- a/apbs/tools/manip/CMakeLists.txt_orig 2018-05-20 13:00:31.831387880 -0400
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||||
+++ b/apbs/tools/manip/CMakeLists.txt 2018-05-20 13:07:07.742714938 -0400
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||||
@@ -1,9 +1,10 @@
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||||
message(STATUS "Building manip")
|
||||
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||||
set(LIBS "")
|
||||
-list(APPEND LIBS "apbs_generic")
|
||||
-list(APPEND LIBS "apbs_mg")
|
||||
-list(APPEND LIBS "apbs_pmgc")
|
||||
+#list(APPEND LIBS "apbs_generic")
|
||||
+#list(APPEND LIBS "apbs_mg")
|
||||
+#list(APPEND LIBS "apbs_pmgc")
|
||||
+list(APPEND LIBS "apbs")
|
||||
if(FETK_ENABLED)
|
||||
list(APPEND LIBS "apbs_fem")
|
||||
endif(FETK_ENABLED)
|
||||
@@ -11,7 +12,9 @@
|
||||
message(STATUS "libraries: ${LIBS}")
|
||||
|
||||
add_executable(coulomb coulomb.c)
|
||||
-target_link_libraries(coulomb ${LIBS})
|
||||
+target_link_libraries(coulomb ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(born born.c)
|
||||
-target_link_libraries(born ${LIBS})
|
||||
+target_link_libraries(born ${LIBS} ${APBS_LIBS})
|
||||
+
|
||||
+INSTALL(TARGETS coulomb born DESTINATION ${EXECUTABLE_INSTALL_PATH})
|
||||
--- a/apbs/tools/mesh/CMakeLists.txt_orig 2018-05-20 13:00:26.966372042 -0400
|
||||
+++ b/apbs/tools/mesh/CMakeLists.txt 2018-05-20 13:00:47.917440250 -0400
|
||||
@@ -1,9 +1,10 @@
|
||||
message(STATUS "Building mesh")
|
||||
|
||||
set(LIBS "")
|
||||
-list(APPEND LIBS "apbs_generic")
|
||||
-list(APPEND LIBS "apbs_mg")
|
||||
-list(APPEND LIBS "apbs_pmgc")
|
||||
+#list(APPEND LIBS "apbs_generic")
|
||||
+#list(APPEND LIBS "apbs_mg")
|
||||
+#list(APPEND LIBS "apbs_pmgc")
|
||||
+list(APPEND LIBS "apbs")
|
||||
if(FETK_ENABLED)
|
||||
list(APPEND LIBS "apbs_fem")
|
||||
endif(FETK_ENABLED)
|
||||
@@ -11,46 +12,48 @@
|
||||
message(STATUS "libraries: ${LIBS}")
|
||||
|
||||
add_executable(mgmesh mgmesh.c)
|
||||
-target_link_libraries(mgmesh ${LIBS})
|
||||
+target_link_libraries(mgmesh ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(smooth smooth.c)
|
||||
-target_link_libraries(smooth ${LIBS})
|
||||
+target_link_libraries(smooth ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(dxmath dxmath.c)
|
||||
-target_link_libraries(dxmath ${LIBS})
|
||||
+target_link_libraries(dxmath ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(mergedx mergedx.c)
|
||||
-target_link_libraries(mergedx ${LIBS})
|
||||
+target_link_libraries(mergedx ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(mergedx2 mergedx2.c)
|
||||
-target_link_libraries(mergedx2 ${LIBS})
|
||||
+target_link_libraries(mergedx2 ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(value value.c)
|
||||
-target_link_libraries(value ${LIBS})
|
||||
+target_link_libraries(value ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(multivalue multivalue.c)
|
||||
-target_link_libraries(multivalue ${LIBS})
|
||||
+target_link_libraries(multivalue ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(benchmark benchmark.c)
|
||||
-target_link_libraries(benchmark ${LIBS})
|
||||
+target_link_libraries(benchmark ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(similarity similarity.c)
|
||||
-target_link_libraries(similarity ${LIBS})
|
||||
+target_link_libraries(similarity ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(analysis analysis.c)
|
||||
-target_link_libraries(analysis ${LIBS})
|
||||
+target_link_libraries(analysis ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(dx2mol dx2mol.c)
|
||||
-target_link_libraries(dx2mol ${LIBS})
|
||||
+target_link_libraries(dx2mol ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(dx2uhbd dx2uhbd.c)
|
||||
-target_link_libraries(dx2uhbd ${LIBS})
|
||||
+target_link_libraries(dx2uhbd ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(del2dx del2dx.c)
|
||||
-target_link_libraries(del2dx ${LIBS})
|
||||
+target_link_libraries(del2dx ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(tensor2dx tensor2dx.c)
|
||||
-target_link_libraries(tensor2dx ${LIBS})
|
||||
+target_link_libraries(tensor2dx ${LIBS} ${APBS_LIBS})
|
||||
|
||||
add_executable(uhbd_asc2bin uhbd_asc2bin.c)
|
||||
-target_link_libraries(uhbd_asc2bin ${LIBS})
|
||||
+target_link_libraries(uhbd_asc2bin ${LIBS} ${APBS_LIBS})
|
||||
+
|
||||
+INSTALL(TARGETS mgmesh smooth dxmath mergedx mergedx2 value multivalue benchmark similarity analysis dx2mol dx2uhbd del2dx tensor2dx uhbd_asc2bin DESTINATION ${EXECUTABLE_INSTALL_PATH})
|
||||
--- a/a/tools/python/CMakeLists.orig.txt 2020-05-30 03:47:30.000000000 +0200
|
||||
+++ b/b/tools/python/CMakeLists.txt 2025-07-24 20:56:31.152039088 +0200
|
||||
@@ -1,3 +1,4 @@
|
||||
+cmake_minimum_required(VERSION 3.13...4.0)
|
||||
if (${CMAKE_VERSION} VERSION_GREATER "3.13")
|
||||
CMAKE_POLICY(SET CMP0078 OLD)
|
||||
CMAKE_POLICY(SET CMP0086 OLD)
|
||||
@@ -23,18 +24,16 @@
|
||||
SET(CMAKE_SWIG_FLAGS "")
|
||||
|
||||
SWIG_ADD_LIBRARY(apbslib
|
||||
- #TYPE USE_BUILD_SHARED_LIBS
|
||||
+ TYPE USE_BUILD_SHARED_LIBS
|
||||
TYPE SHARED
|
||||
LANGUAGE python
|
||||
SOURCES apbslib.i)
|
||||
|
||||
# Hack to get the correct shared library extensions. Why does Python suck so hard wrt to this?
|
||||
-if(APPLE)
|
||||
- set(CMAKE_SHARED_LIBRARY_SUFFIX ".so")
|
||||
-endif(APPLE)
|
||||
+set(CMAKE_SHARED_LIBRARY_SUFFIX ".so")
|
||||
|
||||
# Another hack to get SWIG to use the the correct library extension!
|
||||
-#SET_TARGET_PROPERTIES(${SWIG_MODULE_apbslib_REAL_NAME} PROPERTIES SUFFIX ${CMAKE_SHARED_LIBRARY_SUFFIX})
|
||||
+SET_TARGET_PROPERTIES(${SWIG_MODULE_apbslib_REAL_NAME} PROPERTIES SUFFIX ${CMAKE_SHARED_LIBRARY_SUFFIX})
|
||||
|
||||
SWIG_LINK_LIBRARIES(apbslib ${APBS_LIBS} ${APBS_INTERNAL_LIBS} ${Python3_LIBRARIES})
|
||||
|
||||
|
|
@ -1,70 +0,0 @@
|
|||
--- configure.ac_orig 2009-11-25 12:23:02.275659561 -0800
|
||||
+++ configure.ac 2009-11-29 23:16:42.319661207 -0800
|
||||
@@ -230,14 +230,16 @@
|
||||
CXXFLAGS=`echo ${CXXFLAGS} | sed 's/-g//g'`;
|
||||
fi
|
||||
fi
|
||||
-AC_F77_NOFORMAIN
|
||||
+# AC_F77_NOFORMAIN
|
||||
FFLAGS="${FLIBS} ${FFLAGS}"
|
||||
-if test "${CC}" != "icl"; then
|
||||
- AC_F77_FCN_MANGLE()
|
||||
-fi
|
||||
+# this macro is broken, so be sure to set -DVF77_ONEUNDERSCORE
|
||||
+# if test "${CC}" != "icl"; then
|
||||
+# AC_F77_FCN_MANGLE()
|
||||
+# fi
|
||||
AC_LANG_C
|
||||
AC_PROG_CPP
|
||||
-AC_DISABLE_SHARED
|
||||
+# AC_DISABLE_SHARED
|
||||
+AC_DISABLE_STATIC
|
||||
AM_PROG_LIBTOOL
|
||||
|
||||
dnl ##########################################################################
|
||||
@@ -308,7 +310,7 @@
|
||||
dnl # HANDLE COMPILER FLOATING POINT ERROR
|
||||
dnl # ------------------------------------
|
||||
|
||||
-AC_FPERROR
|
||||
+# AC_FPERROR
|
||||
|
||||
dnl ##########################################################################
|
||||
dnl 8. checks for library functions
|
||||
@@ -390,7 +392,7 @@
|
||||
|
||||
if test -n "${USE_FETK_LIBRARY}"; then
|
||||
maloc_lib_path="${fetk_library_path}"
|
||||
- AC_CHECK_FILE(${maloc_lib_path}/libmaloc.a,[maloc_lib="yes"],[maloc_lib=""])
|
||||
+ AC_CHECK_FILE(${maloc_lib_path}/libmaloc.so,[maloc_lib="yes"],[maloc_lib=""])
|
||||
if test -z "${maloc_lib}"; then
|
||||
AC_MSG_ERROR([Error... Couldn't find FETK library files in the location you specified])
|
||||
fi
|
||||
@@ -810,7 +812,7 @@
|
||||
fi
|
||||
LDFLAGS=${LDFLAGS_SAVE};
|
||||
CPPFLAGS=${CPPFLAGS_SAVE};
|
||||
-AC_SUBST(rl_lib)
|
||||
+# AC_SUBST(rl_lib)
|
||||
|
||||
dnl # BEGIN FETK LIBRARY/HEADER TEST BLOCK
|
||||
dnl # -----------------------
|
||||
@@ -1032,6 +1034,7 @@
|
||||
blas_lib=${contrib_path}/blas/.libs/libapbsblas.a
|
||||
fi
|
||||
AC_SUBST(apbs_do_blas)
|
||||
+AC_SUBST(blas_lib)
|
||||
|
||||
dnl # -----------------------
|
||||
dnl # If using Portland compilers, do not compile
|
||||
@@ -1258,7 +1261,9 @@
|
||||
else
|
||||
apbs_build_libraries="${top_apbsdir}/bin/libapbsmainroutines.la \
|
||||
${top_apbsdir}/src/aaa_lib/libapbs.la \
|
||||
- ${maloc_lib} ${lib_list}"
|
||||
+ ${top_apbsdir}/contrib/pmgZ/libapbspmgz.la \
|
||||
+ ${top_apbsdir}/contrib/aqua/libapbsaqua.la \
|
||||
+ ${maloc_lib} ${blas_lib} ${lib_list}"
|
||||
fi
|
||||
AC_SUBST(apbs_build_libraries)
|
||||
|
||||
60
apbs-exclude_tests.patch
Normal file
60
apbs-exclude_tests.patch
Normal file
|
|
@ -0,0 +1,60 @@
|
|||
--- a/tests/test_cases.orig.cfg 2020-05-30 03:47:30.000000000 +0200
|
||||
+++ b/tests/test_cases.cfg 2021-11-01 11:30:08.175043842 +0100
|
||||
@@ -74,57 +74,3 @@
|
||||
apbs-mol : 1.847663548071E+03 1.883912182952E+03 2.732623683321E+03 3.123035854133E+03 -3.624863445503E+01 -3.904121297757E+02 -3.541635359318E+02
|
||||
apbs-smol : 1.847860440020E+03 1.885436377745E+03 2.734040568569E+03 3.125279428954E+03 -3.757593797629E+01 -3.912388198513E+02 -3.536628818750E+02
|
||||
|
||||
-
|
||||
-[geoflow]
|
||||
-input_dir : ../examples/geoflow
|
||||
-imidazole : -1.030222099963E+01 5.417419E-01
|
||||
-
|
||||
-
|
||||
-[bem]
|
||||
-input_dir : ../examples/bem
|
||||
-451c_order1 : -1.172906546441e+03
|
||||
-451c_order5 : -1.175936034727E+03
|
||||
-
|
||||
-[bem-pKa]
|
||||
-input_dir : ../examples/bem-pKa
|
||||
-ASH66 : -9.954199102140E-01
|
||||
-2LZT-ASH66 : -8.620097356247E+01
|
||||
-2LZT-noASH66 : -8.601110775968E+01
|
||||
-
|
||||
-[bem-binding-energy]
|
||||
-input_dir : ../examples/bem-binding-energy
|
||||
-1d30 : -5.249027161163E+03
|
||||
-1d30_monomer1 : -6.232145066905E+03
|
||||
-1d30_monomer2 : -1.821470879387E+02
|
||||
-
|
||||
-
|
||||
-[pbam]
|
||||
-input_dir : ../examples/pbam
|
||||
-toy_energyforce : -4.965018552290E+01 -4.965018552290E+01
|
||||
-
|
||||
-[pbsam]
|
||||
-input_dir : ../examples/pbsam-gly
|
||||
-gly_energyforce : 6.176608555569E-05 6.210593742215E-05
|
||||
-
|
||||
-
|
||||
-[protein-rna]
|
||||
-input_dir : ../examples/protein-rna
|
||||
-setup : python apbs_dx.py
|
||||
-apbs-0.025 : 3.186122223752E+04 3.662855899462E+04 8.477786964834E+03 1.000545153104E+04 2.329205982055E+04 2.653636629928E+04 8.674116429353E+01
|
||||
-apbs-0.050 : 3.184763478312E+04 3.661493366846E+04 8.475252516617E+03 1.000292179294E+04 2.327168361816E+04 2.651594350839E+04 9.606836713866E+01
|
||||
-apbs-0.075 : 3.184033569905E+04 3.660761530545E+04 8.473669396547E+03 1.000134276339E+04 2.326088212207E+04 2.650511882057E+04 1.011537214883E+02
|
||||
-apbs-0.100 : 3.183548000794E+04 3.660274809589E+04 8.472507235893E+03 1.000018407412E+04 2.325372656922E+04 2.649794981016E+04 1.046142116108E+02
|
||||
-apbs-0.125 : 3.183190100647E+04 3.659916161996E+04 8.471585837513E+03 9.999265654586E+03 2.324845847155E+04 2.649267328362E+04 1.072226817610E+02
|
||||
-apbs-0.150 : 3.182909678356E+04 3.659635228953E+04 8.470821300868E+03 9.998503715551E+03 2.324433086171E+04 2.648854016160E+04 1.093084123761E+02
|
||||
-apbs-0.175 : 3.182680817429E+04 3.659406006570E+04 8.470167484600E+03 9.997852199372E+03 2.324096101131E+04 2.648516662194E+04 1.110412443877E+02
|
||||
-apbs-0.200 : 3.182488501939E+04 3.659213428941E+04 8.469596195763E+03 9.997282974485E+03 2.323812822097E+04 2.648233134327E+04 1.125199716537E+02
|
||||
-apbs-0.225 : 3.182323306491E+04 3.659048040133E+04 8.469088900775E+03 9.996777552566E+03 2.323569434544E+04 2.647989580221E+04 1.138070465620E+02
|
||||
-apbs-0.250 : 3.182178954360E+04 3.658903543806E+04 8.468632740499E+03 9.996323108319E+03 2.323356752071E+04 2.647776789284E+04 1.149444369078E+02
|
||||
-apbs-0.275 : 3.182051070674E+04 3.658775551975E+04 8.468218414737E+03 9.995910367297E+03 2.323168374787E+04 2.647588345522E+04 1.159616972338E+02
|
||||
-apbs-0.300 : 3.181936493519E+04 3.658660893678E+04 8.467838971928E+03 9.995532397856E+03 2.322999676177E+04 2.647419611346E+04 1.168804254687E+02
|
||||
-apbs-0.325 : 3.181832869046E+04 3.658557208654E+04 8.467489074881E+03 9.995183878464E+03 2.322847209567E+04 2.647267132259E+04 1.177168854906E+02
|
||||
-apbs-0.400 : 3.181571629593E+04 3.658295870300E+04 8.466578740909E+03 9.994277216885E+03 2.322463613929E+04 2.646883588223E+04 1.198456038803E+02
|
||||
-apbs-0.500 : 3.181302243781E+04 3.658026461575E+04 8.465598755475E+03 9.993301332440E+03 2.322070101887E+04 2.646490251594E+04 1.220607673699E+02
|
||||
-apbs-0.600 : 3.181090090954E+04 3.657814345443E+04 8.464799341688E+03 9.992505379555E+03 2.321762631365E+04 2.646183001839E+04 1.238080564885E+02
|
||||
-apbs-0.700 : 3.180915789156E+04 3.657640108752E+04 8.464126109756E+03 9.991835140855E+03 2.321512352191E+04 2.645932953757E+04 1.252364090878E+02
|
||||
-apbs-0.800 : 3.180768241803E+04 3.657492640520E+04 8.463546035019E+03 9.991257699113E+03 2.321302636223E+04 2.645723464562E+04 1.264340604647E+02
|
||||
|
|
@ -1,110 +0,0 @@
|
|||
--- ./contrib/opal/Makefile.am_orig 2009-11-24 18:56:20.564534299 -0800
|
||||
+++ ./contrib/opal/Makefile.am 2009-11-24 18:59:57.836534326 -0800
|
||||
@@ -9,7 +9,7 @@
|
||||
AUTOMAKE_OPTIONS = no-dependencies
|
||||
SUFFIXES = .H .h .C .c .f .o
|
||||
|
||||
-always_built_SUBDIRS = ZSI
|
||||
+# always_built_SUBDIRS = ZSI
|
||||
|
||||
SUBDIRS = $(always_built_SUBDIRS) .
|
||||
|
||||
--- ./src/aaa_lib/Makefile.am_orig 2009-11-24 18:57:31.108534078 -0800
|
||||
+++ ./src/aaa_lib/Makefile.am 2009-11-29 22:09:14.931662428 -0800
|
||||
@@ -18,12 +18,12 @@
|
||||
AQUA_LIBS = ${top_builddir}/contrib/aqua/libapbsaqua.la
|
||||
BLAS_LIBS = @blas_lib@
|
||||
|
||||
-libdir = ${prefix}/lib
|
||||
+# libdir = ${prefix}/lib
|
||||
lib_LTLIBRARIES = libapbs.la
|
||||
|
||||
libapbs_la_SOURCES = apbs_link.c
|
||||
libapbs_la_LIBADD = ${GEN_LIBS} ${FEM_LIBS} ${MG_LIBS} ${PMGZ_LIBS} ${AQUA_LIBS} ${BLAS_LIBS}
|
||||
-libapbs_la_LDFLAGS = -version-info ${APBS_VERSION}
|
||||
+libapbs_la_LDFLAGS = @maloc_lib@ -version-info ${APBS_VERSION}
|
||||
|
||||
INCLUDES = -I${top_srcdir}/src/generic -I${top_srcdir}/src/mg -I${top_srcdir}/src/fem @inc_list@
|
||||
AM_CFLAGS = @wall_pedantic@
|
||||
--- ./tools/arpack/Makefile.am_orig 2009-11-24 18:57:41.564534258 -0800
|
||||
+++ ./tools/arpack/Makefile.am 2009-11-24 18:59:57.837534477 -0800
|
||||
@@ -12,7 +12,7 @@
|
||||
|
||||
noinst_PROGRAMS = driver
|
||||
driver_SOURCES = driver.c readhb.f ardriv.f
|
||||
-driver_LDADD = ../../src/aaa_lib/libapbs.la @arpack_lib@ @apbs_build_libraries@
|
||||
+driver_LDADD = ../../src/aaa_lib/libapbs.la @arpack_lib@ @apbs_build_libraries@ -latlas
|
||||
INCLUDES = @inc_list@
|
||||
AM_CFLAGS = @CFLAGS@
|
||||
AM_LDFLAGS = @LDFLAGS@
|
||||
--- ./tools/python/vgrid/Makefile.am_orig 2009-11-24 18:57:54.604534072 -0800
|
||||
+++ ./tools/python/vgrid/Makefile.am 2009-11-24 18:59:57.837534477 -0800
|
||||
@@ -16,5 +16,6 @@
|
||||
noinst_PROGRAMS = _vgrid.so
|
||||
_vgrid_so_SOURCES = vgridlib.c
|
||||
_vgrid_so_LINK = $(PY_CC) $(PY_LINKFLAGS) -o $@ $(PY_SHARED)
|
||||
- _vgrid_so_LDADD = ${top_builddir}/bin/.libs/libapbsmainroutines.a ${top_builddir}/src/aaa_lib/.libs/libapbs.a $(PY_LDFLAGS) ${top_builddir}/contrib/lib/libmaloc.a @lib_list@
|
||||
+ _vgrid_so_LDFLAGS = $(PY_LDFLAGS) @maloc_lib@ @lib_list@
|
||||
+ _vgrid_so_LDADD = ${top_builddir}/bin/.libs/libapbsmainroutines.so ${top_builddir}/src/aaa_lib/.libs/libapbs.so
|
||||
endif
|
||||
--- ./tools/python/Makefile.am_orig 2009-11-24 18:58:01.740534012 -0800
|
||||
+++ ./tools/python/Makefile.am 2009-11-24 18:59:57.838534348 -0800
|
||||
@@ -16,4 +16,5 @@
|
||||
noinst_PROGRAMS = _apbslib.so
|
||||
_apbslib_so_SOURCES = apbslib.c
|
||||
_apbslib_so_LINK = $(PY_CC) $(PY_LINKFLAGS) -o $@ $(PY_SHARED)
|
||||
-_apbslib_so_LDADD = ${top_builddir}/bin/.libs/libapbsmainroutines.a ${top_builddir}/src/aaa_lib/.libs/libapbs.a ${top_builddir}/contrib/lib/libmaloc.a ${top_builddir}/contrib/blas/.libs/libapbsblas.a $(PY_LDFLAGS)
|
||||
+_apbslib_so_LDFLAGS = @maloc_lib@ @blas_lib@ $(PY_LDFLAGS)
|
||||
+_apbslib_so_LDADD = ${top_builddir}/bin/.libs/libapbsmainroutines.so ${top_builddir}/src/aaa_lib/.libs/libapbs.so
|
||||
--- ./bin/Makefile.am_orig 2009-11-24 18:58:07.772534219 -0800
|
||||
+++ ./bin/Makefile.am 2009-11-24 19:09:09.452534035 -0800
|
||||
@@ -12,34 +12,35 @@
|
||||
|
||||
build_libraries = @apbs_build_libraries@
|
||||
|
||||
-bindir = ${prefix}/bin
|
||||
+# bindir = ${prefix}/bin
|
||||
bin_PROGRAMS = apbs
|
||||
apbs_SOURCES = main.c
|
||||
-apbs_LDADD = ${build_libraries}
|
||||
+apbs_LDADD = ${build_libraries} ./libapbsmainroutines.la
|
||||
|
||||
# This is a hack I suspect, but needed to force apbs to be
|
||||
# rebuilt anytime the make command is issued
|
||||
# Problem before is that there is no dependency between source file
|
||||
# recompilation and relinking the binary. There is probably
|
||||
# a cleaner way to do this, I can't find it, however.
|
||||
-BUILT_SOURCES = rm.apbs
|
||||
|
||||
-rm.apbs: Makefile
|
||||
- -rm -f apbs
|
||||
+# BUILT_SOURCES = rm.apbs
|
||||
|
||||
-libdir = ${prefix}/lib
|
||||
+# rm.apbs: Makefile
|
||||
+# -rm -f apbs
|
||||
+
|
||||
+# libdir = ${prefix}/lib
|
||||
lib_LTLIBRARIES = libapbsmainroutines.la
|
||||
libapbsmainroutines_la_SOURCES = routines.c
|
||||
-libapbsmainroutines_la_LDFLAGS = -version-info ${APBS_VERSION}
|
||||
+libapbsmainroutines_la_LDFLAGS = @maloc_lib@ ../src/aaa_lib/libapbs.la -version-info ${APBS_VERSION}
|
||||
|
||||
INCLUDES = @inc_list@
|
||||
AM_CFLAGS= @wall_pedantic@
|
||||
AM_LDFLAGS = @LDFLAGS@ @FFLAGS@
|
||||
|
||||
-includedir = ${prefix}/include/apbs
|
||||
-include_HEADERS = routines.h
|
||||
+# includedir = ${prefix}/include/apbs
|
||||
+# include_HEADERS = routines.h
|
||||
|
||||
-install-data-local:
|
||||
- -cp -p ${top_apbsdir}/bin/ApbsClient.py ${prefix}/bin
|
||||
- -chmod 755 ${prefix}/bin/ApbsClient.py
|
||||
- -rm -f ${prefix}/bin/wsdl2py
|
||||
\ No newline at end of file
|
||||
+#install-data-local:
|
||||
+# -cp -p ${top_apbsdir}/bin/ApbsClient.py ${prefix}/bin
|
||||
+# -chmod 755 ${prefix}/bin/ApbsClient.py
|
||||
+# -rm -f ${prefix}/bin/wsdl2py
|
||||
11
apbs-python311.patch
Normal file
11
apbs-python311.patch
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
--- a/tools/manip/inputgen.orig.py 2020-05-30 03:47:30.000000000 +0200
|
||||
+++ b/tools/manip/inputgen.py 2021-12-26 12:13:08.819979543 +0100
|
||||
@@ -266,7 +266,7 @@
|
||||
file (string)
|
||||
"""
|
||||
nproc = 0
|
||||
- file = open(filename, 'rU')
|
||||
+ file = open(filename)
|
||||
text = ""
|
||||
while 1:
|
||||
line = file.readline()
|
||||
414
apbs.spec
414
apbs.spec
|
|
@ -1,29 +1,43 @@
|
|||
%{!?python_sitelib: %global python_sitelib %(%{__python} -c "from distutils.sysconfig import get_python_lib; print get_python_lib()")}
|
||||
# Workaround for GCC-10
|
||||
%define _legacy_common_support 1
|
||||
|
||||
%global commit %{nil}
|
||||
%global shortcommit %{nil}
|
||||
%global datecommit %{nil}
|
||||
|
||||
# To perform all tests, APBS needs to be compiled together additional sub-modules
|
||||
%bcond_without check
|
||||
|
||||
Name: apbs
|
||||
Summary: Adaptive Poisson Boltzmann Solver
|
||||
Version: 1.2.1
|
||||
Release: 3%{?dist}
|
||||
# License of pmgZ, aqua and contrib/blas/mblasd.f is LGPLv2+, the rest is BSD.
|
||||
License: LGPLv2+ and BSD
|
||||
Group: Applications/Engineering
|
||||
URL: http://apbs.sourceforge.net/
|
||||
Source0: http://downloads.sourceforge.net/apbs/%{name}-1.2.1-source.tar.gz
|
||||
Source1: LGPL_V2
|
||||
# adds blas_lib to AC_SUBST so Makefiles are complete
|
||||
Patch0: apbs-configure.ac.patch
|
||||
# removes hardcoded prefix setting so DESTDIR works
|
||||
Patch1: apbs-makefile.am.patch
|
||||
Buildroot: %{_tmppath}/%{name}-%{version}-%{release}-root-%(%{__id_u} -n)
|
||||
BuildRequires: autoconf
|
||||
BuildRequires: automake
|
||||
BuildRequires: libtool
|
||||
BuildRequires: arpack-devel
|
||||
BuildRequires: atlas-devel
|
||||
BuildRequires: blas-devel
|
||||
Version: 3.0.0
|
||||
Release: 32%{datecommit}%{shortcommit}%{?dist}
|
||||
# iAPBS looks licensed with a LGPLv2+, APBS is released under BSD license.
|
||||
License: LGPL-2.0-or-later AND BSD-3-Clause
|
||||
URL: https://www.poissonboltzmann.org/
|
||||
Source0: https://github.com/Electrostatics/apbs/archive/refs/tags/v%{version}/%{name}-%{version}.tar.gz
|
||||
Source1: %{name}-LGPL_V2
|
||||
|
||||
Patch0: %{name}-cmake.patch
|
||||
|
||||
# Exclude tests because they are for features inactivated
|
||||
Patch1: %{name}-exclude_tests.patch
|
||||
|
||||
# Porting to Python-3.11
|
||||
Patch2: %{name}-python311.patch
|
||||
|
||||
Patch3: apbs-c99.patch
|
||||
|
||||
BuildRequires: gcc-c++
|
||||
BuildRequires: cmake3
|
||||
BuildRequires: chrpath
|
||||
BuildRequires: make
|
||||
BuildRequires: doxygen
|
||||
BuildRequires: graphviz
|
||||
BuildRequires: maloc-devel
|
||||
BuildRequires: python-devel
|
||||
Requires: python-ZSI
|
||||
BuildRequires: zlib-devel
|
||||
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||
Requires: python3-%{name}
|
||||
|
||||
%description
|
||||
APBS is a software package for the numerical solution of the
|
||||
|
|
@ -36,114 +50,144 @@ tens to millions of atoms. It is also widely used in molecular
|
|||
visualization (in such applications as PyMOL).
|
||||
|
||||
%package tools
|
||||
Summary: utility programs that utilize the APBS package
|
||||
Group: Applications/Engineering
|
||||
Requires: %{name} = %{version}-%{release}
|
||||
|
||||
Summary: Utility programs that utilize the APBS package
|
||||
Requires: %{name}%{?_isa} = %{version}-%{release}
|
||||
%description tools
|
||||
|
||||
The apbs-tools package contains several utility programs for
|
||||
conversion, analysis and preparation of files that use the adaptive
|
||||
poisson boltzmann solver library.
|
||||
|
||||
%package libs
|
||||
Summary: Libraries for APBS
|
||||
%description libs
|
||||
APBS solver libraries.
|
||||
|
||||
%package devel
|
||||
Summary: Libraries and header files for the APBS package
|
||||
Group: Development/Libraries
|
||||
Requires: %{name} = %{version}-%{release}
|
||||
|
||||
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||
%description devel
|
||||
|
||||
The apbs-devel package contains the header files and libraries
|
||||
necessary for developing programs using the adaptive poisson boltzmann
|
||||
(APBS) solver library.
|
||||
|
||||
%package doc
|
||||
Summary: Documentation for the APBS package
|
||||
Group: Applications/Engineering
|
||||
Requires: %{name} = %{version}-%{release}
|
||||
|
||||
BuildRequires: tex(latex)
|
||||
BuildRequires: texlive-multirow
|
||||
BuildRequires: texlive-hanging
|
||||
BuildRequires: texlive-adjustbox
|
||||
BuildRequires: texlive-stackengine
|
||||
BuildRequires: texlive-sectsty
|
||||
BuildRequires: texlive-etoc
|
||||
BuildRequires: texlive-tocloft
|
||||
BuildRequires: texlive-ulem
|
||||
BuildRequires: texlive-newunicodechar
|
||||
BuildRequires: texlive-wasy
|
||||
BuildRequires: texlive-wasysym
|
||||
BuildArch: noarch
|
||||
%description doc
|
||||
|
||||
The apbs-doc package contains API reference inforemation for
|
||||
development using the adaptive poisson boltzmann (APBS) solver
|
||||
library.
|
||||
|
||||
%package -n python3-apbs
|
||||
Summary: Python interface of APBS
|
||||
BuildRequires: python3-devel
|
||||
BuildRequires: python3-numpy
|
||||
BuildRequires: python3-sphinx
|
||||
BuildRequires: swig
|
||||
%{?python_provide:%python_provide python3-%{name}}
|
||||
Obsoletes: %{name}-libs < 0:3.0.0-11
|
||||
%description -n python3-apbs
|
||||
Python interface of APBS.
|
||||
|
||||
%prep
|
||||
%setup -q -n %{name}-1.2.1-source
|
||||
%patch0 -p0
|
||||
%patch1 -p0
|
||||
rm acinclude.m4
|
||||
libtoolize --automake
|
||||
aclocal
|
||||
autoheader
|
||||
automake --gnu
|
||||
autoconf
|
||||
%autosetup -n %{name}-%{version} -N
|
||||
%patch -P 0 -p2 -b .apbs-cmake
|
||||
%patch -P 1 -p1 -b .exclude_tests
|
||||
|
||||
install -p -m 644 %{SOURCE1} .
|
||||
%if 0%{?python3_version_nodots} >= 311
|
||||
%patch -P 2 -p1 -b .python311
|
||||
%endif
|
||||
|
||||
# ensure maloc isn't built
|
||||
rm -rf contrib/maloc
|
||||
%patch -P 3 -p1
|
||||
|
||||
rm doc/programmer/cooc-filter.sh
|
||||
rm doc/programmer/apbs.css
|
||||
rm doc/programmer/html/apbs.css
|
||||
rm doc/programmer/html/vcap_8h__incl.map
|
||||
rm doc/programmer/html/vpee_8h__incl.map
|
||||
rm doc/programmer/html/dummy_8c__incl.map
|
||||
cp -p contrib/iapbs/COPYING contrib/iapbs/iapbs-COPYING
|
||||
cp -p %{SOURCE1} contrib/iapbs/iapbs-LGPLv2
|
||||
|
||||
%build
|
||||
%configure --with-blas='-L%{_libdir}/atlas -lf77blas -latlas -lblas' --with-fetk-include=%{_includedir} --with-fetk-library=%{_libdir} --with-arpack=%{_libdir}/atlas --enable-python --enable-shared FFLAGS="${RPM_OPT_FLAGS} -I/usr/include/atlas" CFLAGS="${RPM_OPT_FLAGS} -DVF77_ONEUNDERSCORE"
|
||||
# die, rpath, die.
|
||||
sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool
|
||||
sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool
|
||||
export CFLAGS="%{build_cflags} -fopenmp -lm"
|
||||
export CXXFLAGS="%{build_cxxflags} -fopenmp -lm"
|
||||
%cmake -DCMAKE_BUILD_TYPE:STRING=Release \
|
||||
-DENABLE_iAPBS:BOOL=ON -DENABLE_OPENMP:BOOL=ON -DENABLE_VERBOSE_DEBUG:BOOL=OFF \
|
||||
-DENABLE_FETK:BOOL=OFF -DCMAKE_C_FLAGS:STRING="%{build_cflags} -fopenmp -lm -DNDEBUG" \
|
||||
-DCMAKE_CXX_FLAGS:STRING="%{build_cxxflags} -fopenmp -lm -DNDEBUG" \
|
||||
-DENABLE_PYTHON:BOOL=ON -DBUILD_DOC:BOOL=ON \
|
||||
-DBUILD_TESTING:BOOL=ON -DENABLE_TESTS:BOOL=ON \
|
||||
-DCMAKE_INSTALL_PREFIX:PATH=%{_prefix} \
|
||||
-DINCLUDE_INSTALL_DIR:PATH=%{_includedir} \
|
||||
-DLIB_INSTALL_DIR:PATH=%{_libdir} \
|
||||
-DSHARE_INSTALL_PREFIX:PATH=%{_datadir}
|
||||
|
||||
sed -i 's|\"/usr/local/apbs-1.1.0\"|\"%{python_sitelib}/apbs\"|g' bin/ApbsClient.py
|
||||
|
||||
make %{?_smp_mflags}
|
||||
%cmake_build
|
||||
|
||||
%install
|
||||
rm -rf %{buildroot}
|
||||
%cmake_install
|
||||
|
||||
make install DESTDIR=%{buildroot} INSTALL='install -p' CPPROG="cp -p"
|
||||
|
||||
install -p -m 755 bin/ApbsClient.py %{buildroot}%{_bindir}/
|
||||
|
||||
mkdir -p ${RPM_BUILD_ROOT}%{python_sitelib}/apbs
|
||||
cp -p contrib/opal/opal-py-1.9.3/wsdl/*.py ${RPM_BUILD_ROOT}%{python_sitelib}/apbs/
|
||||
|
||||
mkdir -p %{buildroot}%{_includedir}/apbs
|
||||
install -p -m 644 src/aaa_inc/apbs/*.h %{buildroot}%{_includedir}/apbs/
|
||||
|
||||
# tools
|
||||
for bin in tools/manip/{psize.py,coulomb,born} tools/mesh/{mgmesh,dxmath,mergedx2,mergedx,value,uhbd_asc2bin,smooth,dx2mol,dx2uhbd,similarity,multivalue,benchmark,analysis} tools/arpack/driver; do
|
||||
install -p -m 755 $bin %{buildroot}%{_bindir}/apbs-`basename $bin`
|
||||
# Tools
|
||||
for bin in %{buildroot}%{_bindir}/{coulomb,born,mgmesh,dxmath,mergedx2,mergedx,value,uhbd_asc2bin,smooth,dx2mol,dx2uhbd,similarity,multivalue,benchmark,analysis,del2dx,tensor2dx}; do
|
||||
cp -p $bin %{buildroot}%{_bindir}/apbs-`basename $bin`
|
||||
rm -f $bin
|
||||
done
|
||||
|
||||
# remove unpackaged files from buildroot
|
||||
rm -f %{buildroot}%{_libdir}/*.la
|
||||
# Remove rpaths
|
||||
for bin in %{buildroot}%{_bindir}/apbs-{coulomb,born,mgmesh,dxmath,mergedx2,mergedx,value,uhbd_asc2bin,smooth,dx2mol,dx2uhbd,similarity,multivalue,benchmark,analysis,del2dx,tensor2dx}; do
|
||||
chrpath -d $bin
|
||||
chrpath -d %{buildroot}%{_bindir}/apbs
|
||||
done
|
||||
|
||||
%clean
|
||||
rm -rf %{buildroot}
|
||||
chrpath -d %{buildroot}%{_libdir}/libapbs.so.1
|
||||
|
||||
%post -p /sbin/ldconfig
|
||||
# Move Python libraries under Python's tree directories
|
||||
mkdir -p %{buildroot}%{python3_sitearch}/apbs
|
||||
install -pm 755 tools/manip/psize.py %{buildroot}%{python3_sitearch}/apbs/
|
||||
%{__python3} %{_rpmconfigdir}/redhat/pathfix.py -pn -i "%{__python3}" %{buildroot}%{python3_sitearch}/apbs/psize.py
|
||||
ln -s %{python3_sitearch}/apbs/psize.py %{buildroot}%{_bindir}/apbs-psize.py
|
||||
install -pm 755 %_vpath_builddir/lib/_apbslib.so %{buildroot}%{python3_sitearch}/apbs/
|
||||
|
||||
%postun -p /sbin/ldconfig
|
||||
# Remove redundant tools binary files in /usr/share
|
||||
rm -rf %{buildroot}%{_datadir}/apbs
|
||||
|
||||
# Remove static libraries
|
||||
for i in `find %{buildroot} -type f \( -name "*.a" \)`; do
|
||||
rm -f $i
|
||||
done
|
||||
|
||||
%if %{with check}
|
||||
%check
|
||||
pushd tests
|
||||
export LD_LIBRARY_PATH=%{buildroot}%{_libdir}
|
||||
export PATH=%{buildroot}%{_bindir}
|
||||
%{__python3} ./apbs_tester.py
|
||||
%endif
|
||||
|
||||
%files
|
||||
%defattr(-,root,root,-)
|
||||
%doc AUTHORS COPYING LGPL_V2 README ChangeLog
|
||||
%{_bindir}/apbs
|
||||
%{_bindir}/ApbsClient.py
|
||||
%if 0%{?fedora}<11 || 0%{?rhel} == 4 || 0%{?rhel} == 5
|
||||
%exclude %{_bindir}/*.pyc
|
||||
%exclude %{_bindir}/*.pyo
|
||||
%endif
|
||||
%{_libdir}/libapbs.so.*
|
||||
%{_libdir}/libapbsmainroutines.so.*
|
||||
%{python_sitelib}/apbs/
|
||||
|
||||
%files libs
|
||||
%license LICENSE.md COPYING contrib/iapbs/iapbs-COPYING contrib/iapbs/iapbs-LGPLv2
|
||||
%doc README.md
|
||||
%{_libdir}/libapbs.so.1
|
||||
|
||||
%files -n python3-apbs
|
||||
%{python3_sitearch}/apbs/
|
||||
|
||||
%files devel
|
||||
%{_libdir}/libapbs.so
|
||||
%{_includedir}/iapbs/
|
||||
%{_includedir}/apbs
|
||||
|
||||
%files tools
|
||||
%defattr(-,root,root,-)
|
||||
%{_bindir}/apbs-psize.py
|
||||
%{_bindir}/apbs-coulomb
|
||||
%{_bindir}/apbs-born
|
||||
|
|
@ -160,19 +204,189 @@ rm -rf %{buildroot}
|
|||
%{_bindir}/apbs-multivalue
|
||||
%{_bindir}/apbs-benchmark
|
||||
%{_bindir}/apbs-analysis
|
||||
%{_bindir}/apbs-driver
|
||||
|
||||
%files devel
|
||||
%defattr(-,root,root,-)
|
||||
%{_libdir}/libapbs.so
|
||||
%{_libdir}/libapbsmainroutines.so
|
||||
%{_includedir}/apbs
|
||||
%{_bindir}/apbs-del2dx
|
||||
%{_bindir}/apbs-tensor2dx
|
||||
|
||||
%files doc
|
||||
%defattr(-,root,root,-)
|
||||
%doc doc/programmer/
|
||||
%license LICENSE.md
|
||||
%doc %_vpath_builddir/doc
|
||||
|
||||
%changelog
|
||||
* Fri Jan 16 2026 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-32
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild
|
||||
|
||||
* Fri Sep 19 2025 Python Maint <python-maint@redhat.com> - 3.0.0-31
|
||||
- Rebuilt for Python 3.14.0rc3 bytecode
|
||||
|
||||
* Fri Aug 15 2025 Python Maint <python-maint@redhat.com> - 3.0.0-30
|
||||
- Rebuilt for Python 3.14.0rc2 bytecode
|
||||
|
||||
* Thu Jul 24 2025 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-29
|
||||
- Fix rhbz#2380463
|
||||
|
||||
* Wed Jul 23 2025 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-28
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
|
||||
|
||||
* Tue Jun 03 2025 Python Maint <python-maint@redhat.com> - 3.0.0-27
|
||||
- Rebuilt for Python 3.14
|
||||
|
||||
* Thu Jan 16 2025 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-26
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
|
||||
|
||||
* Wed Jul 17 2024 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-25
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
|
||||
|
||||
* Sat Jun 08 2024 Python Maint <python-maint@redhat.com> - 3.0.0-24
|
||||
- Rebuilt for Python 3.13
|
||||
|
||||
* Sat May 25 2024 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-23
|
||||
- Fix patch commands
|
||||
|
||||
* Mon Jan 22 2024 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-22
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
|
||||
|
||||
* Fri Jan 19 2024 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-21
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
|
||||
|
||||
* Wed Jul 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-20
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
|
||||
|
||||
* Wed Jun 14 2023 Python Maint <python-maint@redhat.com> - 3.0.0-19
|
||||
- Rebuilt for Python 3.12
|
||||
|
||||
* Mon Feb 06 2023 Florian Weimer <fweimer@redhat.com> - 3.0.0-18
|
||||
- Fix C99 compatibility issue
|
||||
|
||||
* Wed Jan 18 2023 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-17
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
|
||||
|
||||
* Wed Jul 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-16
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
|
||||
|
||||
* Mon Jun 13 2022 Python Maint <python-maint@redhat.com> - 3.0.0-15
|
||||
- Rebuilt for Python 3.11
|
||||
|
||||
* Wed Jan 19 2022 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-14
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
|
||||
|
||||
* Tue Jan 04 2022 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-13
|
||||
- Patched for Python-3.11
|
||||
|
||||
* Mon Nov 01 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-12
|
||||
- Re-enable tests
|
||||
|
||||
* Mon Nov 01 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-11
|
||||
- Fix installation conflict of python package
|
||||
|
||||
* Sun Oct 31 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-10
|
||||
- Compile from a new source archive
|
||||
|
||||
* Wed Jul 21 2021 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-9
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
|
||||
|
||||
* Fri Jun 04 2021 Python Maint <python-maint@redhat.com> - 3.0.0-8
|
||||
- Rebuilt for Python 3.10
|
||||
|
||||
* Tue Jan 26 2021 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-7
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
|
||||
|
||||
* Fri Jan 01 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-6
|
||||
- Use cmake3 options
|
||||
|
||||
* Sat Aug 01 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-5
|
||||
- Second attempt - Rebuilt for
|
||||
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
|
||||
|
||||
* Mon Jul 27 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.0-4
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
|
||||
|
||||
* Wed Jun 17 2020 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-3
|
||||
- Use cmake3 macro
|
||||
|
||||
* Wed Jun 17 2020 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-2
|
||||
- Use cmake3
|
||||
|
||||
* Sun May 31 2020 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-1
|
||||
- Release 3.0.0
|
||||
|
||||
* Tue May 26 2020 Miro Hrončok <mhroncok@redhat.com> - 3.0.0-0.3.20200512gitdfb858d
|
||||
- Rebuilt for Python 3.9
|
||||
|
||||
* Wed May 13 2020 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-0.2.20200512gitdfb858d
|
||||
- Fix release tag
|
||||
|
||||
* Wed May 13 2020 Antonio Trande <sagitter@fedoraproject.org> - 3.0.0-0.1.20200512.gitdfb858d
|
||||
- Pre-release 3.0.0 (rhbz#1752306, rhbz#1799157)
|
||||
- Add libs sub-package
|
||||
- Add workaround for GCC-10
|
||||
- Use Python3
|
||||
|
||||
* Tue Jan 28 2020 Fedora Release Engineering <releng@fedoraproject.org> - 1.5-5
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
|
||||
|
||||
* Wed Jul 24 2019 Fedora Release Engineering <releng@fedoraproject.org> - 1.5-4
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
|
||||
|
||||
* Thu Jan 31 2019 Fedora Release Engineering <releng@fedoraproject.org> - 1.5-3
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
|
||||
|
||||
* Thu Jul 12 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1.5-2
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
|
||||
|
||||
* Sat May 19 2018 Tim Fenn <tim.fenn@gmail.com> - 1.5-1
|
||||
- update to 1.5
|
||||
|
||||
* Wed Feb 07 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1.4-8
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
|
||||
|
||||
* Wed Aug 02 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.4-7
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
|
||||
|
||||
* Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.4-6
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
|
||||
|
||||
* Fri Feb 10 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.4-5
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild
|
||||
|
||||
* Wed Feb 03 2016 Fedora Release Engineering <releng@fedoraproject.org> - 1.4-4
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
|
||||
|
||||
* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.4-3
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
|
||||
|
||||
* Fri Aug 15 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.4-2
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
|
||||
|
||||
* Thu Jun 19 2014 Tim Fenn <tim.fenn@gmail.com> - 1.4-1
|
||||
- update to 1.4
|
||||
|
||||
* Wed Jun 18 2014 Tim Fenn <tim.fenn@gmail.com> - 1.3-8
|
||||
- fix for bug 1105956 (apbslib.c patch for format-security error)
|
||||
|
||||
* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.3-8
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
|
||||
|
||||
* Wed Oct 30 2013 Tim Fenn <tim.fenn@gmail.com> - 1.3-7
|
||||
- rebuild for atlas 3.10.1 (consolidates lapack and blas)
|
||||
|
||||
* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.3-6
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
|
||||
|
||||
* Wed Feb 13 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.3-5
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
|
||||
|
||||
* Wed Jul 18 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.3-4
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
|
||||
|
||||
* Thu Jan 12 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.3-3
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
|
||||
|
||||
* Mon Feb 07 2011 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.3-2
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild
|
||||
|
||||
* Mon Nov 15 2010 Tim Fenn <fenn@stanford.edu> - 1.3-1
|
||||
- update to 1.3
|
||||
|
||||
* Wed Jul 21 2010 David Malcolm <dmalcolm@redhat.com> - 1.2.1-3
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Features/Python_2.7/MassRebuild
|
||||
|
||||
|
|
|
|||
2
sources
2
sources
|
|
@ -1 +1 @@
|
|||
831d85e90083ec639451657195ff90da apbs-1.2.1-source.tar.gz
|
||||
SHA512 (apbs-3.0.0.tar.gz) = 9107acf5fb591cd7a822dc3cb0be58b5d3142e85951585749068e748459bceb0c7503ecfd95b6b4370378d619c30aedb04f5e3ca5c1ad15683533171cb7208fb
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue