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adapt README and ChangeLog

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q-posev 2021-10-25 11:40:07 +02:00
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ChangeLog
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@ -1,6 +1,13 @@
CHANGES CHANGES
======= =======
2.0
---
- Fixed data structure of the <ecp> group in trex.org in order to simplify the
access to both local and non-local quantities
- Adapted data structure of the <basis> group to be consistent with the <ecp>
1.1 1.1
--- ---

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README.md
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@ -50,9 +50,15 @@ TREX library for efficient I/O.
The `make install` command takes care of installing the TREXIO shared library on the user machine. 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. 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 `$LIBRARY_PATH`. In some cases (e.g. when using custom `prefix` during configuration), the TREXIO library might end up installed in a directory, which is absent in the default `$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>`. In order to link the program against TREXIO, the search paths can be modified as follows:
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.
`export LIBRARY_PATH=$LIBRARY_PATH:<path_to_trexio>/lib`
(same holds for `$LD_LIBRARY_PATH`). The `<path_to_trexio>` has to be replaced by the prefix used during the installation.
If your compilation relies on some build tools (like Autotools or CMake), feel free to use the built-in solutions 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. 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. You might have to manually copy it into your program source directory.