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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-07-22 10:47:43 +02:00

adapt README and ChangeLog

This commit is contained in:
q-posev 2021-10-25 11:40:07 +02:00
parent 94d00fc697
commit b535ffc8b2
2 changed files with 15 additions and 2 deletions

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@ -1,6 +1,13 @@
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
---

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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.
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 `$LD_LIBRARY_PATH`). Do not forget to change `<path_to_trexio>`.
If your compilation relies on some build tools (like Autotools or CMake), feel free to use the built-in functions to locate and link external dependencies automatically.
In order to link the program against TREXIO, the search paths can be modified as follows:
`export LIBRARY_PATH=$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.
You might have to manually copy it into your program source directory.