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tblite / tblite

Light-weight tight-binding framework
https://tblite.readthedocs.io
GNU Lesser General Public License v3.0
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Add toml read and write functionality to double dictionary. #158

Closed pitsteinbach closed 6 months ago

pitsteinbach commented 7 months ago

Added toml read and write capability to double dictionary class.

This can be used to dump post processing results for example to toml files which are use commonly now in python applications. The toml functionality previously used in the project is thereby further expanded to the double dictionary type.

Directly using a toml table pointer to retrieve entries in python for example could be imagined.

codecov[bot] commented 7 months ago

Codecov Report

Attention: Patch coverage is 68.26923% with 33 lines in your changes are missing coverage. Please review.

Project coverage is 71.92%. Comparing base (9bbe561) to head (0f25632). Report is 5 commits behind head on main.

Files Patch % Lines
src/tblite/double_dictionary.f90 68.26% 3 Missing and 30 partials :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #158 +/- ## ========================================== + Coverage 71.90% 71.92% +0.02% ========================================== Files 143 143 Lines 17445 17554 +109 Branches 5373 5423 +50 ========================================== + Hits 12543 12626 +83 + Misses 2520 2517 -3 - Partials 2382 2411 +29 ```

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pitsteinbach commented 7 months ago

I am not sure what is already implemented by TOML-Fortran.

I added this since I wanted to dump the double dictionary let's say from an xtbml calculation to a toml file, if xtbml is requested from CLI. I tought that using toml has the advantage of already having the functionality of dumping arrays and is very compatible with python for further use in ML scripts or so.

awvwgk commented 7 months ago

A toml_table does implement most of the functionality of the double dictionary already, without the type constraint.

pitsteinbach commented 7 months ago

I see your point. The double dictionary can store arrays with more dimensions easily and its OOP structure is in my opinion more convenient. Also combining instances of dictionaries easily is a plus for me.

We should just decide how to move on from here, we can dissect the dictionary out again, which involves reworking the post processing PR mainly, and then further implementations I have planned.