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better README

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q-posev 2021-10-07 14:06:56 +02:00
parent 9f1d2dad02
commit aadaf2db8d
2 changed files with 19 additions and 3 deletions

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@ -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/)

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@ -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)