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EmbASI Regression Testing Infrastructure
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Hello! Welcome to EmbASI's regression testing infrastructure

In it's current state, the regression testing is a little patchy - I am still
getting to grips with pytest, so some things will need to be set-up manually
until I figure out certain things (e.g., A sensible, automatic way of importing
the compiled, QM code library from environmental variables).

However, for the time being, please find instructions below for running the
regression tests on your own machine.

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                Set-up
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First, install the relevant libraries required for the testing infrastructure

```
pip install -r requirements.txt
```

Then, set-up the environmental variables which point to the your compile QM
code library (for now, only FHI-aims is implemented, so we will use this as our
example):

```
export AIMS_LIB_PATH=<locationofaimsroot/aims.XXX.so>
export AIMS_ROOT_DIR=<locationofaimsroot>
```

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            Running Tests
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To run the tests in serial:

```
pytest
```

TODO: INTRODUCE TESTING WITH MPI - CURRENTLY THROWS AN MPI ABORT

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       Updating reference values
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If you have added a new test, the new values for the regression test
will be added automatically. However, if for whatever good faith reason
you have to update the reference values, run the following:

```
pytest --force-regen TEST_FILE
```

Afterwards, commit the update .yml file in the test directory
