Print cleed output using only Python functions (#47)

* C `leed` function: return the results structure to Python.
* Add the output header to a constant variable.
* Remove results printing from the C code, only use Python for that.
* Fix final energy: take it from the energies array.
* Remove unnecessary test_cleed.c file.
* Add superstructure example (Ni111_2x2O.inp).
* Update the package building to only build libraries (not executable).

cleedpy/cleed/CMakeLists.txt

@@ -29,9 +29,3 @@ include_directories(include)
 
 # Add the src directory
 add_subdirectory(src)
-
-# Build the test
-add_executable(test_cleed test_cleed.c)
-
-# Link the test
-target_link_libraries(test_cleed cleed)

cleedpy/cleed/include/leed_func.h

@@ -90,11 +90,8 @@ int pc_mk_ms(mat * , mat *, mat *, mat *, mat *, mat *, int );
 /*********************************************************************
  Output
 *********************************************************************/
-int out_head(struct cryst_str *, FILE *);
-int out_head_2(struct cryst_str *, const char *, const char *, FILE *);
-int out_bmlist(struct beam_str **, struct beam_str *, struct eng_str *, FILE *);
-int out_int(mat , struct beam_str *, struct beam_str *, struct var_str *, FILE * );
-int out_intsym(mat , struct beam_str *, struct beam_str *, struct var_str *, FILE * );
+int out_bmlist(struct beam_str **, struct beam_str *, struct eng_str *, real **, real **, int **);
+int out_int(mat , struct beam_str *, struct beam_str *, struct var_str *, real *);
 
     /* check cpu time */
 double cpu_time(FILE *, const char *);