Script 'mail_helper' called by obssrc
Hello community,
here is the log from the commit of package libecpint for openSUSE:Factory
checked in at 2021-12-14 22:02:20
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/libecpint (Old)
and /work/SRC/openSUSE:Factory/.libecpint.new.2520 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "libecpint"
Tue Dec 14 22:02:20 2021 rev:7 rq:940555 version:1.0.7
Changes:
--------
--- /work/SRC/openSUSE:Factory/libecpint/libecpint.changes 2021-07-25
20:09:31.395426304 +0200
+++ /work/SRC/openSUSE:Factory/.libecpint.new.2520/libecpint.changes
2021-12-14 22:02:44.971166854 +0100
@@ -1,0 +2,8 @@
+Sun Dec 12 20:01:42 UTC 2021 - Christoph Junghans <jungh...@votca.org>
+
+- Update to 1.0.7:
+ - option to use cerf instead of Faddeeva
+ - googletest branch is main not master
+ - tests that use xml only triggered if xml included
+
+-------------------------------------------------------------------
Old:
----
libecpint-1.0.6.tar.gz
New:
----
libecpint-1.0.7.tar.gz
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ libecpint.spec ++++++
--- /var/tmp/diff_new_pack.ZpcE8i/_old 2021-12-14 22:02:45.547167183 +0100
+++ /var/tmp/diff_new_pack.ZpcE8i/_new 2021-12-14 22:02:45.551167185 +0100
@@ -18,7 +18,7 @@
Name: libecpint
-Version: 1.0.6
+Version: 1.0.7
Release: 0
%global sover 1
Summary: Efficient evaluation of integrals over ab initio effective
core potentials
@@ -31,6 +31,7 @@
BuildRequires: doxygen
BuildRequires: gcc-c++
BuildRequires: gtest
+BuildRequires: libcerf-devel >= 1.17
BuildRequires: pugixml-devel
BuildRequires: python3
BuildRequires: sphinx
@@ -81,18 +82,14 @@
%setup -q
%build
-%{cmake} -DCMAKE_SKIP_RPATH=OFF
+%{cmake} -DCMAKE_SKIP_RPATH=OFF -DLIBECPINT_USE_CERF=ON
%cmake_build
%install
%cmake_install
%check
-# https://github.com/robashaw/libecpint/issues/27
-%ifarch i586
-%global testargs --exclude-regex Type1Test2
-%endif
-%ctest %{?testargs}
+%ctest
%post -n libecpint%sover -p /sbin/ldconfig
%postun -n libecpint%sover -p /sbin/ldconfig
++++++ libecpint-1.0.6.tar.gz -> libecpint-1.0.7.tar.gz ++++++
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/CMakeLists.txt
new/libecpint-1.0.7/CMakeLists.txt
--- old/libecpint-1.0.6/CMakeLists.txt 2021-04-15 15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/CMakeLists.txt 2021-12-05 15:40:21.000000000 +0100
@@ -6,10 +6,10 @@
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
-#build type
+# build type
if(NOT CMAKE_BUILD_TYPE)
- message(STATUS "No build type specified. Will build Release")
- set (CMAKE_BUILD_TYPE Release CACHE STRING "Build type
(Release/Debug/RelWithDebInfo)")
+ message(STATUS "No build type specified. Will build Release.")
+ set(CMAKE_BUILD_TYPE Release CACHE STRING "Build type
(Release/Debug/RelWithDebInfo)")
else()
string(TOUPPER "${CMAKE_BUILD_TYPE}" _upper_build_type)
if("${_upper_build_type}" STREQUAL "DEBUG")
@@ -19,15 +19,15 @@
# define project
project( libecpint
- VERSION 1.0.5
+ VERSION 1.0.7
LANGUAGES C CXX)
set(API_VERSION 1)
-set (CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake" ${CMAKE_MODULE_PATH})
+set(CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake" ${CMAKE_MODULE_PATH})
# code generator variables
-set (LIBECPINT_MAX_L "5" CACHE STRING "Maximum angular momentum")
-set (LIBECPINT_MAX_UNROL "1" CACHE STRING "Maximum L for unrolling")
+set(LIBECPINT_MAX_L "5" CACHE STRING "Maximum angular momentum")
+set(LIBECPINT_MAX_UNROL "1" CACHE STRING "Maximum L for unrolling")
# configure the config header to pass the above variables to the program
configure_file (
@@ -37,6 +37,7 @@
include(GNUInstallDirs)
include(ExternalProject)
+
option(LIBECPINT_USE_PUGIXML "Use pugixml and build file reading routines." ON)
if (LIBECPINT_USE_PUGIXML)
include(external/ImportPugiXML.cmake)
@@ -45,22 +46,40 @@
message(STATUS "pugixml not configured; reading ECP definitions from files
is disabled.")
endif()
+option(LIBECPINT_USE_CERF "Detect pre-built Cerf library for complex error
functions. OFF builds internal Faddeeva library." OFF)
+
+if(MSVC)
+ # MSVC does not include <cmath> constants, unless _USE_MATH_DEFINES is
defined.
+ add_definitions("/D_USE_MATH_DEFINES")
+ # Set the exception handling model
+ add_definitions("/EHsc")
+endif()
+
add_subdirectory(external)
add_subdirectory(src)
option(LIBECPINT_BUILD_TESTS "Enables Libecpint tests." ON)
if (LIBECPINT_BUILD_TESTS)
+ message(STATUS "Will build libecpint tests.")
include(CTest)
include(external/ImportGTest.cmake)
enable_testing()
add_subdirectory(tests)
endif()
+
option(LIBECPINT_BUILD_DOCS "Enables Libecpint documentation." ON)
if (LIBECPINT_BUILD_DOCS)
add_subdirectory(doc)
endif()
-install (DIRECTORY include/libecpint DESTINATION include)
-install (FILES include/libecpint.hpp DESTINATION include)
-install (FILES "${CMAKE_CURRENT_BINARY_DIR}/include/libecpint/config.hpp"
DESTINATION include/libecpint)
-install (DIRECTORY share/libecpint DESTINATION share)
+install(DIRECTORY include/libecpint DESTINATION include PATTERN "*.in" EXCLUDE)
+install(FILES include/libecpint.hpp DESTINATION include)
+install(FILES "${CMAKE_CURRENT_BINARY_DIR}/include/libecpint/config.hpp"
DESTINATION include/libecpint)
+install(DIRECTORY share/libecpint DESTINATION share)
+
+message("\nSummary:")
+message("--------")
+message(STATUS "Maximum angular momentum : ${LIBECPINT_MAX_L}")
+message(STATUS "Maximum angular momentum unrolling : ${LIBECPINT_MAX_UNROL}")
+message(STATUS "Build tests : ${LIBECPINT_BUILD_TESTS}")
+message("")
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/LICENSE new/libecpint-1.0.7/LICENSE
--- old/libecpint-1.0.6/LICENSE 2021-04-15 15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/LICENSE 2021-12-05 15:40:21.000000000 +0100
@@ -1,6 +1,6 @@
MIT License
-Copyright (c) 2020 Robert A. Shaw
+Copyright (c) 2021 Robert A. Shaw
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/README.md
new/libecpint-1.0.7/README.md
--- old/libecpint-1.0.6/README.md 2021-04-15 15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/README.md 2021-12-05 15:40:21.000000000 +0100
@@ -1,10 +1,13 @@
-# Libecpint 1.0.5
+# Libecpint 1.0.7
[](https://dev.azure.com/robertshaw383/libecpint/_build/latest?definitionId=2&branchName=master)
[](https://codecov.io/gh/robashaw/libecpint)
[](https://libecpint.readthedocs.io/en/latest/index.html)
[]()
+[](https://doi.org/10.5281/zenodo.4694353)
+[](https://doi.org/10.21105/joss.03039)
+
Libecpint is a C++ library for the efficient evaluation of integrals over ab
initio effective core potentials, using a mixture of generated, recursive code
and Gauss-Chebyshev quadrature. It is designed to be standalone and generic,
and is now in its first stable release. If you experience any problems please
raise an issue here; contributions and suggestions are also welcome.
## Contributing
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/doc/doxygen/Doxyfile
new/libecpint-1.0.7/doc/doxygen/Doxyfile
--- old/libecpint-1.0.6/doc/doxygen/Doxyfile 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/doc/doxygen/Doxyfile 2021-12-05 15:40:21.000000000
+0100
@@ -38,7 +38,7 @@
# could be handy for archiving the generated documentation or if some version
# control system is used.
-PROJECT_NUMBER = 1.0.5
+PROJECT_NUMBER = 1.0.7
# Using the PROJECT_BRIEF tag one can provide an optional one line description
# for a project that appears at the top of each page and should give viewer a
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/doc/sphinx/source/conf.py
new/libecpint-1.0.7/doc/sphinx/source/conf.py
--- old/libecpint-1.0.6/doc/sphinx/source/conf.py 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/doc/sphinx/source/conf.py 2021-12-05
15:40:21.000000000 +0100
@@ -79,7 +79,7 @@
# The short X.Y version.
version = '1.0'
# The full version, including alpha/beta/rc tags.
-release = '1.0.0'
+release = '1.0.7'
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/example/CMakeLists.txt
new/libecpint-1.0.7/example/CMakeLists.txt
--- old/libecpint-1.0.6/example/CMakeLists.txt 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/example/CMakeLists.txt 2021-12-05 15:40:21.000000000
+0100
@@ -1,7 +1,7 @@
cmake_minimum_required(VERSION 3.12 FATAL_ERROR)
# define project
-project( LibecpintExample
+project( LibecpintExample
VERSION 1.0
LANGUAGES CXX)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/external/CMakeLists.txt.in
new/libecpint-1.0.7/external/CMakeLists.txt.in
--- old/libecpint-1.0.6/external/CMakeLists.txt.in 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/external/CMakeLists.txt.in 2021-12-05
15:40:21.000000000 +0100
@@ -5,11 +5,8 @@
include(ExternalProject)
ExternalProject_Add(googletest
GIT_REPOSITORY https://github.com/google/googletest.git
- GIT_TAG master
- SOURCE_DIR "${CMAKE_CURRENT_BINARY_DIR}/googletest-src"
- BINARY_DIR "${CMAKE_CURRENT_BINARY_DIR}/googletest-build"
- CONFIGURE_COMMAND ""
- BUILD_COMMAND ""
- INSTALL_COMMAND ""
+ GIT_TAG main
+ INSTALL_DIR "${CMAKE_CURRENT_BINARY_DIR}/googletest-build"
+ CONFIGURE_COMMAND ${CMAKE_COMMAND} -S<SOURCE_DIR>
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR}
TEST_COMMAND ""
)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/external/Faddeeva/CMakeLists.txt
new/libecpint-1.0.7/external/Faddeeva/CMakeLists.txt
--- old/libecpint-1.0.6/external/Faddeeva/CMakeLists.txt 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/external/Faddeeva/CMakeLists.txt 2021-12-05
15:40:21.000000000 +0100
@@ -1,3 +1,4 @@
+if (NOT LIBECPINT_USE_CERF)
add_library(Faddeeva Faddeeva.cpp)
set_property(TARGET Faddeeva PROPERTY CXX_STANDARD 11)
set_target_properties(Faddeeva PROPERTIES SOVERSION ${API_VERSION})
@@ -10,3 +11,4 @@
set_property(TARGET Faddeeva PROPERTY POSITION_INDEPENDENT_CODE ON)
endif()
install(TARGETS Faddeeva EXPORT ecpintTargets DESTINATION
${CMAKE_INSTALL_LIBDIR})
+endif()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/external/ImportGTest.cmake
new/libecpint-1.0.7/external/ImportGTest.cmake
--- old/libecpint-1.0.6/external/ImportGTest.cmake 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/external/ImportGTest.cmake 2021-12-05
15:40:21.000000000 +0100
@@ -6,10 +6,13 @@
)
if((NOT GTEST_LIBRARY) OR (NOT GTEST_INCLUDE_DIR))
- message(STATUS "Unable to find google test, cloning...")
+ message(STATUS "Unable to find google test, cloning and building ...")
+
+ set(THREADS_REFER_PTHREAD_FLAG "ON")
+ find_package(Threads REQUIRED)
# Download and unpack googletest at configure time
- configure_file(${CMAKE_CURRENT_SOURCE_DIR}/external/CMakeLists.txt.in
googletest-download/CMakeLists.txt)
+ configure_file(${CMAKE_CURRENT_SOURCE_DIR}/external/CMakeLists.txt.in
${CMAKE_CURRENT_BINARY_DIR}/googletest-download/CMakeLists.txt)
execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
RESULT_VARIABLE result
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/googletest-download )
@@ -27,14 +30,12 @@
# settings on Windows
set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
- # Add googletest directly to our build. This defines
- # the gtest and gtest_main targets.
- add_subdirectory(
- ${CMAKE_CURRENT_BINARY_DIR}/googletest-src
- ${CMAKE_CURRENT_BINARY_DIR}/googletest-build
- )
-
- set(GTEST_INCLUDE_DIR ${gtest_SOURCE_DIR}/include)
+ # Set GTEST interface to temporarily installed libgtest.a
+ set(GTEST_INCLUDE_DIR ${CMAKE_CURRENT_BINARY_DIR}/googletest-build/include)
+ set(GTEST_LIBRARY
${CMAKE_CURRENT_BINARY_DIR}/googletest-build/lib/libgtest.a)
+ add_library(gtest INTERFACE)
+ target_include_directories(gtest INTERFACE ${GTEST_INCLUDE_DIR})
+ target_link_libraries(gtest INTERFACE ${GTEST_LIBRARY} Threads::Threads)
else()
message(STATUS "Found googletest: ${GTEST_INCLUDE_DIR} ${GTEST_LIBRARY}")
add_library(gtest INTERFACE)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/external/ImportPugiXML.cmake
new/libecpint-1.0.7/external/ImportPugiXML.cmake
--- old/libecpint-1.0.6/external/ImportPugiXML.cmake 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/external/ImportPugiXML.cmake 2021-12-05
15:40:21.000000000 +0100
@@ -9,12 +9,12 @@
)
if((NOT PUGIXML_LIBRARY) OR (NOT PUGIXML_INCLUDE_DIR))
- message(STATUS "Unable to find pugixml, cloning...")
+ message(STATUS "Unable to find pugixml, cloning and building ...")
ExternalProject_Add(pugixml_external
PREFIX ${EXTERNAL_BUILD_DIR}/pugixml
GIT_REPOSITORY https://github.com/zeux/pugixml
- CMAKE_ARGS ???-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>???
+ CMAKE_ARGS "-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>"
"-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}"
UPDATE_COMMAND ""
INSTALL_COMMAND ""
BUILD_BYPRODUCTS
${EXTERNAL_BUILD_DIR}/pugixml/src/pugixml_external-build/libpugixml${CMAKE_STATIC_LIBRARY_SUFFIX}
@@ -26,6 +26,7 @@
add_library(libpugixml STATIC IMPORTED)
add_dependencies(libpugixml pugixml_external)
set_target_properties(libpugixml PROPERTIES IMPORTED_LOCATION
${PUGIXML_LIBRARY})
+ install(FILES ${PUGIXML_LIBRARY} DESTINATION lib)
else()
message(STATUS "Found pugixml: ${PUGIXML_INCLUDE_DIR} ${PUGIXML_LIBRARY}")
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/include/libecpint/config.hpp.in
new/libecpint-1.0.7/include/libecpint/config.hpp.in
--- old/libecpint-1.0.6/include/libecpint/config.hpp.in 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/include/libecpint/config.hpp.in 2021-12-05
15:40:21.000000000 +0100
@@ -29,6 +29,6 @@
#cmakedefine LIBECPINT_MAX_L @LIBECPINT_MAX_L@
// Angular momentum below which integrals are unrolled
-#cmakedefine LIBECPINT_MAX_UNROL @LIBECPINT_MAX_UNROL@
+#define LIBECPINT_MAX_UNROL @LIBECPINT_MAX_UNROL@
#endif
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/share/libecpint/parseecp.py
new/libecpint-1.0.7/share/libecpint/parseecp.py
--- old/libecpint-1.0.6/share/libecpint/parseecp.py 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/share/libecpint/parseecp.py 2021-12-05
15:40:21.000000000 +0100
@@ -12,7 +12,7 @@
class Shell:
""" Container for a shell of an ECP
i.e. the Gaussian expansion of a fixed angular momentum
-
+
Members:
lval - angular momentum quantumm number of shell
powers - the power of r for each Gaussian in the shell
@@ -30,7 +30,7 @@
class Atom:
""" Container for an ECP for a specific atom type
-
+
Members:
name - name of the atom, e.g. 'O' for oxygen
ncore - the number of core electrons in the ECP
@@ -45,7 +45,7 @@
self.maxl = 0
self.nshells = nshells
self.shells = []
-
+
def tokenize(line, sep=','):
"""Given a line of input, cleans up and returns tokens,
split by the separator (sep)
@@ -54,28 +54,28 @@
line = line.strip()
tokens = line.split(sep)
# get rid of additional whitespace
- for token in tokens:
+ for token in tokens:
token = token.replace(' ', '')
return tokens
-
+
def parse_ecp(file):
"""Given a MOLPRO-format ECP file, returns Atom objects (ECPs) for every
- atom type defined in that file.
+ atom type defined in that file.
"""
atoms = []
atomnames = {}
-
+
# read in the file
lines = file.readlines()
nlines = len(lines)
-
+
# loop to the end of the file
linenumber = 0
atomnumber = 0
while linenumber < nlines:
tokens = tokenize(lines[linenumber], sep=',')
-
- # all lines where ECP definitions start will have
+
+ # all lines where ECP definitions start will have
# at least two bits "ecp,AtomName"
if (len(tokens) > 2):
if (tokens[0].lower() == "ecp"):
@@ -89,11 +89,11 @@
new_atom.ncore = int(tokens[2])
new_atom.maxl = int(tokens[3])
# there should then be maxl+1 lines definining the shells
- # in the order [maxL, 0, 1, ..., maxL-1]
+ # in the order [maxL, 0, 1, ..., maxL-1]
for i in range(new_atom.maxl+1):
linenumber += 1
tokens = tokenize(lines[linenumber], sep=';')
-
+
# could be blank lines or comments, so check first
if(len(tokens) > 1):
# shell definition has form "nx; n,x,c; n,x,c; ..."
@@ -102,7 +102,7 @@
l = i-1
if (i==0):
l = new_atom.maxl
-
+
# create a container for the shell
new_shell = Shell(lval=l, nexp=nprims)
# fill in the details of the shell as described above
@@ -112,23 +112,23 @@
new_shell.powers.append(subtokens[0])
new_shell.exps.append(subtokens[1])
new_shell.contr.append(subtokens[2])
-
+
# append the new shell to the Atom
new_atom.shells.append(new_shell)
# end of Atom definition, append
atoms.append(new_atom)
-
+
linenumber += 1
-
+
# Return all the atoms found
return atoms
def write_ecp_basis(atoms, name):
"""Given a list of Atom objects defining ECPs, and a name for the ECP
basis,
- this writes the basis to XML file.
+ this writes the basis to XML file.
"""
filename = "xml/" + name + ".xml"
-
+
# write into a binary xml file using LXML package
with open(filename, 'wb') as new_file:
# format is Root -> Atom1 --> Shell1
@@ -136,13 +136,13 @@
# Atom2 --> etc.
root = etree.Element("root", name=name)
tree = etree.ElementTree(root)
-
+
for atom in atoms:
child = etree.SubElement(root, atom.name, ncore = str(atom.ncore),
maxl=str(atom.maxl))
-
+
for shell in atom.shells:
schild = etree.SubElement(child, "Shell",
lval=str(shell.lval), nexp=str(shell.nexp))
-
+
for i in range(shell.nexp):
try:
xchild = etree.SubElement(schild, "nxc",
n=shell.powers[i], x=shell.exps[i], c=shell.contr[i])
@@ -162,4 +162,3 @@
input_file = open('raw/' + name + '.ecp', 'r')
atoms = parse_ecp(input_file)
write_ecp_basis(atoms, name)
-
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/src/CMakeLists.txt
new/libecpint-1.0.7/src/CMakeLists.txt
--- old/libecpint-1.0.6/src/CMakeLists.txt 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/src/CMakeLists.txt 2021-12-05 15:40:21.000000000
+0100
@@ -3,9 +3,11 @@
# Target: generate
# ==================
-add_executable(generate generate.cpp
- lib/mathutil.cpp
- lib/angular.cpp)
+add_executable(generate
+ generate.cpp
+ lib/mathutil.cpp
+ lib/angular.cpp)
+
set_property(TARGET generate PROPERTY CXX_STANDARD 11)
target_include_directories(generate
PRIVATE
@@ -50,10 +52,31 @@
$<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/libecpint>
$<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
)
-target_link_libraries(ecpint
- PRIVATE
- Faddeeva
-)
+
+if (LIBECPINT_USE_CERF)
+ find_package(cerf CONFIG REQUIRED) # QUIET) # COMPONENTS C)
+
+ if(${cerf_FOUND})
+ get_property(_loc TARGET cerf::cerf PROPERTY LOCATION)
+ message(STATUS "${Cyan}Found cerf${ColourReset}: ${_loc}")
+ else()
+ if(${CMAKE_INSIST_FIND_PACKAGE_cerf})
+ message(FATAL_ERROR "Suitable cerf could not be externally located
as user insists")
+ endif()
+ endif()
+ target_compile_definitions(ecpint PRIVATE USING_CERF=1)
+ target_link_libraries(ecpint
+ PRIVATE
+ cerf::cerf
+ )
+else()
+ message(STATUS "${Cyan}Using Faddeeva${ColourReset}: internal")
+ target_link_libraries(ecpint
+ PRIVATE
+ Faddeeva
+ )
+endif()
+
if(LIBECPINT_USE_PUGIXML)
target_include_directories(ecpint PRIVATE ${PUGIXML_INCLUDE_DIR})
target_link_libraries(ecpint PRIVATE libpugixml)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/src/config.cmake.in
new/libecpint-1.0.7/src/config.cmake.in
--- old/libecpint-1.0.6/src/config.cmake.in 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/src/config.cmake.in 2021-12-05 15:40:21.000000000
+0100
@@ -1,3 +1,17 @@
-include("${CMAKE_CURRENT_LIST_DIR}/ecpint-targets.cmake")
-
@PACKAGE_INIT@
+
+#-----------------------------------------------------------------------------
+# Don't include targets if this file is being picked up by another
+# project which has already built this as a subproject
+#-----------------------------------------------------------------------------
+if(NOT TARGET ECPINT::ecpint)
+
+ include("${CMAKE_CURRENT_LIST_DIR}/ecpint-targets.cmake")
+
+ if(@LIBECPINT_USE_CERF@)
+ include(CMakeFindDependencyMacro)
+ if(NOT TARGET cerf::cerf)
+ find_dependency(cerf)
+ endif()
+ endif()
+endif()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/src/generate.cpp
new/libecpint-1.0.7/src/generate.cpp
--- old/libecpint-1.0.6/src/generate.cpp 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/src/generate.cpp 2021-12-05 15:40:21.000000000
+0100
@@ -1,6 +1,6 @@
-/*
+/*
* Copyright (c) 2020 Robert Shaw
-* This file is a part of Libecpint.
+ This file is a part of Libecpint.
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/src/lib/ecpint.cpp
new/libecpint-1.0.7/src/lib/ecpint.cpp
--- old/libecpint-1.0.6/src/lib/ecpint.cpp 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/src/lib/ecpint.cpp 2021-12-05 15:40:21.000000000
+0100
@@ -26,7 +26,6 @@
#include <iostream>
#include <cmath>
#include <cassert>
-#include "Faddeeva.hpp"
#include "mathutil.hpp"
#include "qgen.hpp"
#include <cassert>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/src/lib/radial_gen.cpp
new/libecpint-1.0.7/src/lib/radial_gen.cpp
--- old/libecpint-1.0.6/src/lib/radial_gen.cpp 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/src/lib/radial_gen.cpp 2021-12-05 15:40:21.000000000
+0100
@@ -24,7 +24,11 @@
#include "radial.hpp"
#include "mathutil.hpp"
+#ifdef USING_CERF
+#include "cerf.h"
+#else
#include "Faddeeva.hpp"
+#endif
#include <iostream>
namespace libecpint {
@@ -199,8 +203,13 @@
double result = 0.0;
// G1A, G1B may not be
required, but it seems to be quicker to calculate than to check if needed
+#ifdef USING_CERF
+ double daw1 = X1 *
dawson(root_p * P1);
+ double daw2 = X2 *
dawson(root_p * P2);
+#else
double daw1 = X1 *
Faddeeva::Dawson(root_p * P1);
double daw2 = X2 *
Faddeeva::Dawson(root_p * P2);
+#endif
double G1B = 2.0 * ROOT_PI *
(daw1 - daw2);
double G1A = 2.0 * ROOT_PI *
(daw1 + daw2);
double H2 = ROOT_PI * ( X1 +
X2 ) * o_root_p;
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/src/lib/radial_quad.cpp
new/libecpint-1.0.7/src/lib/radial_quad.cpp
--- old/libecpint-1.0.6/src/lib/radial_quad.cpp 2021-04-15 15:28:46.000000000
+0200
+++ new/libecpint-1.0.7/src/lib/radial_quad.cpp 2021-12-05 15:40:21.000000000
+0100
@@ -24,7 +24,6 @@
#include "radial.hpp"
#include "mathutil.hpp"
-#include "Faddeeva.hpp"
#include <iostream>
#include <cmath>
@@ -276,7 +275,7 @@
double besselValue1 = bessie.upper_bound(kA * P, l1);
double besselValue2 = bessie.upper_bound(kB * P, l2);
double Fres = FAST_POW[N](P) * std::exp(-n * P * P - a * zA *
zA - b * zB * zB) * besselValue1 * besselValue2;
- return (0.5 * std::sqrt(M_PI/p) * Fres * (1.0 +
Faddeeva::erf(std::sqrt(p)*P)));
+ return (0.5 * std::sqrt(M_PI/p) * Fres * (1.0 +
std::erf(std::sqrt(p)*P)));
}
void RadialIntegral::type2(
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/src/makelist.py
new/libecpint-1.0.7/src/makelist.py
--- old/libecpint-1.0.6/src/makelist.py 2021-04-15 15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/src/makelist.py 2021-12-05 15:40:21.000000000 +0100
@@ -1,5 +1,5 @@
# takes the arguments of max angular momentum
-# and file prefix, then generates a list of all the
+# and file prefix, then generates a list of all the
# CPP files that will be generateds
import sys
@@ -12,7 +12,7 @@
for i in range(j+1):
for k in range(max_am+1):
if j == i == k == max_am:
- file.write(prefix + "/generated/Q" + str(i) + str(j) + str(k)
+ ".cpp")
+ file.write(prefix + "/generated/Q" + str(i) + str(j) + str(k)
+ ".cpp")
else:
file.write(prefix + "/generated/Q" + str(i) + str(j) + str(k)
+ ".cpp\n")
file.close()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/libecpint-1.0.6/tests/lib/CMakeLists.txt
new/libecpint-1.0.7/tests/lib/CMakeLists.txt
--- old/libecpint-1.0.6/tests/lib/CMakeLists.txt 2021-04-15
15:28:46.000000000 +0200
+++ new/libecpint-1.0.7/tests/lib/CMakeLists.txt 2021-12-05
15:40:21.000000000 +0100
@@ -5,7 +5,9 @@
add_subdirectory(hess_test1)
add_subdirectory(hess_test2)
add_subdirectory(api_test1)
+if (LIBECPINT_USE_PUGIXML)
add_subdirectory(api_test2)
+add_subdirectory(stress_test)
+endif()
add_subdirectory(type1_test1)
add_subdirectory(type1_test2)
-add_subdirectory(stress_test)
