Merge branch 'master' of github.com:TREX-CoE/trexio

README.md

@@ -46,6 +46,22 @@ TREX library for efficient I/O.
 7. `sudo make install`
 
 
+## Linking to your program
+
+The `make install` command takes care of installing the TREXIO shared library on the user machine.
+Once installed, add `-ltrexio` to the list of compiler options.
+In some cases (e.g. when using custom `prefix` during configuration), the TREXIO library might end up installed in a directory, which is absent in the default `$LIBRARY_PATH`.
+In order to link the program against TREXIO, the search paths in the current shell can be modified as follows: `export LIBRARY_PATH=$LIBRARY_PATH:<path_to_trexio>/lib` (same holds for `$LD_LIBRARY_PATH`). Do not forget to change `<path_to_trexio>`.
+If your compilation relies on some build tools (like Autotools or CMake), feel free to use the built-in functions to locate and link external dependencies automatically.
+
+In Fortran applications, make sure that the `trexio_f.f90` module file is included in the source tree.
+You might have to manually copy it into your program source directory.
+The `trexio_f.f90` module file can be found in the `include/` directory of the TREXIO source code distribution.
+
+**Note:** there is no need to include `trexio.h` header file during compilation of Fortran programs.
+Only the installed library and the Fortran module file are required.
+
+
 ## Naming convention
 
 The primary TREXIO API is composed of the following functions:
@@ -81,7 +97,7 @@ For example, the tutorial covering TREXIO basics using benzene molecule as an ex
 [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD?filepath=notebooks%2Ftutorial_benzene.ipynb)
 
 
-## Technical documentation
+## Documentation
 
 [Documentation generated from TREXIO org-mode files.](https://trex-coe.github.io/trexio/)
 

configure.ac

@@ -2,7 +2,7 @@
 # Process this file with autoconf to produce a configure script.
 
 AC_PREREQ([2.69])
-AC_INIT([trexio], [1.0.0], [https://github.com/TREX-CoE/trexio/issues])
+AC_INIT([trexio], [1.1.0], [https://github.com/TREX-CoE/trexio/issues])
 AM_INIT_AUTOMAKE([subdir-objects color-tests parallel-tests silent-rules 1.11])
 AM_MAINTAINER_MODE()
 LT_PREREQ([2.2])

python/README.md

@@ -11,8 +11,7 @@ can be used to convert data from one input/output file format into another.
 ## Requirements
 
 - python3 	(>= 3.6)
-- numpy
+- numpy		(>= 1.17.3)
-- C compiler 	(gcc/icc)
 
 
 ## Installation from PyPI
@@ -31,6 +30,7 @@ For more details, see the corresponding part of the [Python documentation](https
 
 ## Additional requirements (for installation from source)
 
+- C compiler 	(gcc/icc)
 - HDF5 library	(>= 1.8)
 - pkgconfig     (Python package)
 

src/templates_front/build.sh

@@ -3,6 +3,7 @@
 # prefixes
 cat prefix_front.c   > trexio.c
 cat prefix_front.h   > trexio.h
+
 # grep some usefull constants from the config.h
 echo "" >> trexio.h
 grep "TREXIO_PACKAGE_VERSION" ../../include/config.h >> trexio.h
@@ -11,10 +12,24 @@ grep "TREXIO_VERSION_MINOR" ../../include/config.h >> trexio.h
 grep "TREXIO_VERSION_PATCH" ../../include/config.h >> trexio.h
 echo "" >> trexio.h
 
+# parse the config-defined version attributes to pass them to Fortran module file
+VERSION_VAL=`grep "TREXIO_PACKAGE_VERSION" ../../include/config.h | cut -d " " -f 3`
+VERSION_MAJOR_VAL=`grep "TREXIO_VERSION_MAJOR" ../../include/config.h | cut -d " " -f 3`
+VERSION_MINOR_VAL=`grep "TREXIO_VERSION_MINOR" ../../include/config.h | cut -d " " -f 3`
+VERSION_PATCH_VAL=`grep "TREXIO_VERSION_PATCH" ../../include/config.h | cut -d " " -f 3`
+
 cat prefix_s_front.h > trexio_s.h
 cat prefix_fortran.f90   > trexio_f.f90
 cat prefix_python.py   > trexio.py
 
+# append version string and attributes to the Fortran module file
+echo "" >> trexio_f.f90
+echo "character(len = 12) :: TREXIO_PACKAGE_VERSION = ${VERSION_VAL}" >> trexio_f.f90
+echo "integer(4) :: TREXIO_VERSION_MAJOR = ${VERSION_MAJOR_VAL}" >> trexio_f.f90
+echo "integer(4) :: TREXIO_VERSION_MINOR = ${VERSION_MINOR_VAL}" >> trexio_f.f90
+echo "integer(4) :: TREXIO_VERSION_PATCH = ${VERSION_PATCH_VAL}" >> trexio_f.f90
+echo "" >> trexio_f.f90
+
 # c front end
 cat populated/pop_*.c >> trexio.c
 cat populated/pop_*.h >> trexio.h

tests/test_f.f90

@@ -2,6 +2,12 @@ program test_trexio
   use trexio
   implicit none
 
+  print *      , "============================================" 
+  print'(a,a)' , "         TREXIO VERSION STRING : ", TREXIO_PACKAGE_VERSION 
+  print'(a,i3)', "         TREXIO MAJOR VERSION  : ", TREXIO_VERSION_MAJOR
+  print'(a,i3)', "         TREXIO MINOR VERSION  : ", TREXIO_VERSION_MINOR
+  print *      , "============================================" 
+
   call system('rm -rf test_write_f.dir')
   print *, 'call test_write(''test_write_f.dir'', TREXIO_TEXT)'
   call test_write('test_write_f.dir', TREXIO_TEXT)