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pr-omethe-us / PyKED

Python interface to the ChemKED database format
https://pr-omethe-us.github.io/PyKED/
BSD 3-Clause "New" or "Revised" License
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Jet Stirred Reactor (JSR) #126

Open skrsna opened 5 years ago

skrsna commented 5 years ago

Not yet ready for review.

Changes proposed in this pull request:

@pr-omethe-us/chemked

skrsna commented 5 years ago

The schemas etc are still severely broken, but if @kyleniemeyer and @bryanwweber would like to look at the pyked/tests/testfile_jsr1.yaml file, it should be ready for comments now.

rwest commented 5 years ago

The example JSR yaml needs the CSV file to go alongside it

rwest commented 5 years ago

We made some progress. A bit of refactoring, so that DataPoint is now a superclass and IgnitionDataPoint and SpeciesProfileDataPoint are subclasses. The latter can read data from a CSV file. We think.

kyleniemeyer commented 5 years ago

one quick comment: should the csv file have a # or something at the beginning of the header line?

skrsna commented 5 years ago

I updated process_column in DataPoint superclass and SpeciesProfileDataPoint subclass to read inlet, outlet composition, and temperature from the csv file. The code is messy for now but it's a start. Have a nice weekend y'all!

mefuller commented 2 years ago

@sevyharris Should I start looking to review this PR or should it be considered in progress? They're 2.5 years old, but there's an empty set of check boxes at the top of the PR

sevyharris commented 2 years ago

Hi @mefuller, it's still in progress, but I would love for you to review it when it's ready, hopefully in a day or so!

mefuller commented 2 years ago

@sevyharris @rwest great to hear - I am definitely interested in reviving this project and would be happy to see PRs from your group (especially anything related to the issues with cerberus)

bryanwweber commented 2 years ago

@mefuller @sevyharris although I don't have a particular interest in making any final decisions, I'd suggest replacing Cerberus with another library for the data validation. There's been a ton of innovation in this space in the last six years, especially with type checking becoming a true part of the language. I don't have any specific suggestions, but perhaps something like Pydantic would work here (although that's primarily built for web validation).