From 3c5d2a0ba325aa3d1bc8c1446b8d97741407a138 Mon Sep 17 00:00:00 2001 From: Gabriel Gerez Date: Fri, 22 Sep 2023 17:12:32 +0200 Subject: [PATCH] Update README.md with info about the `Elements`. --- python/README.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/python/README.md b/python/README.md index 94144711d..85e993fed 100644 --- a/python/README.md +++ b/python/README.md @@ -1,11 +1,11 @@ # 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: @@ -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` @@ -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