diff --git a/README.md b/README.md index 9171859..6562200 100644 --- a/README.md +++ b/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:/lib` (same holds for `$LD_LIBRARY_PATH`). Do not forget to change ``. +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/) diff --git a/python/README.md b/python/README.md index b3e3b06..ccbd846 100644 --- a/python/README.md +++ b/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 -- C compiler (gcc/icc) +- numpy (>= 1.17.3) ## 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)