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Update README.md with info about the Elements.
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Gabrielgerez committed Sep 22, 2023
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# How to update the input parser...

## ...when you have updated the `Constants` input section
The `Constants` section require a bit of special treatment, because the constants are derived from NIST data via an interface
## ...when you have updated the `Constants` and `Elements` input section
The `Constants` and `Elements` sections require a bit of special treatment, because the constants and values are derived from NIST data via an interface
to `qcelemental`.
All constants should be defined in the class `MRChemPhysConstants` located in `python/mrchem/physical_constants.py`.
The utility script `python/mrchem/update_input_parser.py` will automatically replace the current `Constants`
section in `python/template.yml` with a new one generated by instantiating `MRChemPhysConstants` and
All new data for the elements should be defined in the file `python/mrchem/periodictable.py`.
The utility script `python/mrchem/update_input_parser.py` will automatically replace the current `Constants` and `Elements` sections in `template.yml` with new ones generated by fetching the values from `periodictable.py` and instantiating `MRChemPhysConstants` and
reading the subset of constants defined therein.

To run the script:
Expand All @@ -17,7 +17,7 @@ $ python update_input_parser.py

This does three things:

1. Update `template.yml` with the new `Constants` section
1. Update `template.yml` with the new `Constants` and `Elements` sections
2. Run `parselglossy` to update the input parser
3. Copy the user reference file to `doc/users/user_ref.rst`

Expand All @@ -29,7 +29,7 @@ $ python update_input_parser.py -h
```

## ...when you have updated any other input section
If the `Constants` input section is unchanged, you can update the input parser by performing steps 2 and 3 above.
If the `Constants` and `Elements` input sections are unchanged, you can update the input parser by performing steps 2 and 3 above.
The utility script can also do this, by specifying the flag `--skip-template`:

```bash
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