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Merged
merged 8 commits into from
Jul 7, 2023
Merged

Dev/bindings #6

merged 8 commits into from
Jul 7, 2023

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vcanogil
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@vcanogil vcanogil commented Jul 4, 2023

Precursor to minimal viable product release.
This can be released and used natively in Julia with the code parsing various data types from Python to Julia correctly.
The only outstanding problem is that user would need to install cclib themselves. Working on that currently.

The module can be used as follows:

using Cclib 

data = ccread("file")

This will create a dictionary from which all the information can be accessed

@shivupa
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shivupa commented Jul 5, 2023

Lets update CI to do nightly + Julia stable (currently 1.9.1) + maybe LTS 1.6.7

1.2 and 1.7 are failing for reasons that we dont need to worry about.

Nightly log could use some looking at.

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vcanogil commented Jul 5, 2023

Lets update CI to do nightly + Julia stable (currently 1.9.1) + maybe LTS 1.6.7

1.2 and 1.7 are failing for reasons that we dont need to worry about.

Nightly log could use some looking at.

This has been fixed. There's a mismatch in the working directory between prod and local for some reason.

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codecov bot commented Jul 5, 2023

Codecov Report

❗ No coverage uploaded for pull request base (main@8737740). Click here to learn what that means.
Patch has no changes to coverable lines.

❗ Current head d426505 differs from pull request most recent head 2d1b969. Consider uploading reports for the commit 2d1b969 to get more accurate results

Additional details and impacted files
@@           Coverage Diff            @@
##             main        #6   +/-   ##
========================================
  Coverage        ?   100.00%           
========================================
  Files           ?         2           
  Lines           ?        15           
  Branches        ?         0           
========================================
  Hits            ?        15           
  Misses          ?         0           
  Partials        ?         0           

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@berquist berquist left a comment

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Can you rebase against latest main?

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@berquist berquist left a comment

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I haven't tried this interactively yet, but that's partially what CI is for 😃

+1 to Shiv's comment about updating Julia versions in CI.

"atomspins" => Dict{Array},
"ccenergies" => Array{Float64, 2},
"charge" => Int64,
"coreelectrons" => Array{}, # specify subytpe?
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These types are fine for now but we will definitely want to refine them as we go.

@berquist berquist merged commit f5568c8 into main Jul 7, 2023
@berquist berquist deleted the dev/bindings branch July 7, 2023 14:39
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berquist commented Jul 7, 2023

Nightly log could use some looking at.

Not sure what Shiv meant by this, but I did see https://github.com/cclib/Cclib.jl/actions/runs/5477200578/jobs/9975878249?pr=6#step:9:35.

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shivupa commented Jul 7, 2023

That was when CI was failing (because of a path issue victor fixed)

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3 participants