Initial commit of dftatom 1.0

.travis.yml

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+language: python
+python:
+  - 2.5
+  - 2.6
+  - 2.7
+before_install:
+  - sudo apt-get install gfortran
+install:
+  - pip install -q cython numpy --use-mirrors
+before_script:
+  - make -f Makefile.manual # Test manual makefiles
+  - git clean -dfx # Test CMake:
+  - cmake -DCMAKE_INSTALL_PREFIX="$VIRTUAL_ENV" -DWITH_PYTHON="yes" .
+  - make
+  - make install
+script:
+  - ctest -E conv
+  - PYTHONPATH=. dftatom/test_runner
+  - mkdir xx
+  - cd xx  # Make sure only the installed library is picked up
+  - LD_LIBRARY_PATH="$VIRTUAL_ENV"/lib/ ../dftatom/test_runner
+notifications:
+  email: false

CMakeLists.txt

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+cmake_minimum_required(VERSION 2.6 FATAL_ERROR)
+
+set(CMAKE_USER_MAKE_RULES_OVERRIDE ${CMAKE_SOURCE_DIR}/cmake/UserOverride.cmake)
+
+project(dftatom)
+enable_language(Fortran)
+
+set(CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
+
+# Make sure that CMAKE_BUILD_TYPE is either Debug or Release:
+if (NOT CMAKE_BUILD_TYPE)
+    set(CMAKE_BUILD_TYPE Debug
+        CACHE STRING "Build type (Debug, Release)" FORCE)
+endif ()
+if (NOT (CMAKE_BUILD_TYPE STREQUAL "Debug" OR
+        CMAKE_BUILD_TYPE STREQUAL "Release"))
+    message("${CMAKE_BUILD_TYPE}")
+    message(FATAL_ERROR "CMAKE_BUILD_TYPE must be one of: Debug, Release (current value: '${CMAKE_BUILD_TYPE}')")
+endif ()
+
+set(WITH_PYTHON no
+    CACHE BOOL "Build with Python wrappers")
+set(WITH_C_INTERFACE no
+    CACHE BOOL "Build with C interface")
+if (WITH_PYTHON)
+    set(WITH_C_INTERFACE yes)
+endif ()
+
+if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
+    # gfortran
+    # Enable this if you want to check for single/double corruption (and use
+    # the Debug build):
+    #set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -fdefault-real-8")
+endif ()
+
+
+enable_testing()
+
+add_subdirectory(src)
+add_subdirectory(tests)
+if (WITH_PYTHON)
+    # We need to execute the find_package() commands here, so that the
+    # variables like ${PYTHON_INSTALL_PATH} are defined here and in all cmake
+    # files (as opposed to just subset of cmake files).
+    find_package(Python REQUIRED)
+    find_package(NumPy REQUIRED)
+    find_package(Cython REQUIRED)
+    add_subdirectory(dftatom)
+    add_custom_target(test
+        COMMAND ./test_runner dftatom
+        )
+endif ()
+
+message("\n")
+message("Configuration results")
+message("---------------------")
+message("Fortran compiler: ${CMAKE_Fortran_COMPILER}")
+message("Build type: ${CMAKE_BUILD_TYPE}")
+if (CMAKE_BUILD_TYPE STREQUAL "Debug")
+    message("Fortran compiler flags: ${CMAKE_Fortran_FLAGS_DEBUG}")
+else ()
+    message("Fortran compiler flags: ${CMAKE_Fortran_FLAGS_RELEASE}")
+endif ()
+message("Installation prefix: ${CMAKE_INSTALL_PREFIX}")
+if (WITH_PYTHON)
+    message("Python install path: ${PYTHON_INSTALL_PATH}")
+endif ()
+message("With C interface: ${WITH_C_INTERFACE}")
+message("With Python: ${WITH_PYTHON}")

LICENSE

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+Copyright (c) 2006-2012 Ondřej Čertík, Jiří Vackář, John Pask
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in
+all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
+THE SOFTWARE.

Makefile.manual

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+# Modify these for your Fortran compiler:
+
+# GFortran
+F90 = gfortran
+F90FLAGS = -Wall -std=f95 -Wextra -Wimplicit-interface -fPIC
+# Debug flags:
+F90FLAGS += -g -fbounds-check
+# Release flags:
+#F90FLAGS += -O3 -march=native -ffast-math -funroll-loops
+
+# Intel ifort
+#F90 = ifort-12.0.191
+#F90FLAGS = -stand f95 -warn all
+# Debug flags:
+#F90FLAGS += -check all
+# Release flags:
+#F90FLAGS += -xHOST -O3 -no-prec-div -static
+
+# ----------------------------------------------------------------------------
+
+export F90
+export F90FLAGS
+
+all:
+	cd src; make -f Makefile.manual
+	cd tests; make -f Makefile.manual
+
+test:
+	cd tests; make -f Makefile.manual test
+	@echo
+	@echo "All tests passed."
+
+clean:
+	cd src; make -f Makefile.manual clean
+	cd tests; make -f Makefile.manual clean