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Add pytest to sanity check basic example #11

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11 tasks done
joshkamm opened this issue Oct 30, 2024 · 0 comments · May be fixed by #21
Open
11 tasks done

Add pytest to sanity check basic example #11

joshkamm opened this issue Oct 30, 2024 · 0 comments · May be fixed by #21
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joshkamm commented Oct 30, 2024 •
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  • create new branch
  • add pytest task, feature, and dependency in pixi.toml
  • use task dependency to run test so pytest can assume the output already exists and just read it
  • add pytest to pixi start task
  • use the test function to check that the output integrals are similar to a pre-saved sample output
  • try relative tolerance 10^-6 and absolute 10^-6
  • move python test file
  • add pycache to .gitignore
  • ask which matrices I should test - Paul said A, S, En, T, pVp, and Ciap are all good
  • figure out how to test multiple matrices in single file for SENT
  • create pr
@joshkamm joshkamm self-assigned this Oct 30, 2024
joshkamm added a commit that referenced this issue Nov 6, 2024
@joshkamm
#11 adding pytest to pixi start command
cf0f67c
joshkamm added a commit that referenced this issue Nov 7, 2024
@joshkamm
#11 flesh out pytest for geom_1 example
c2cf043 
add numpy to pixi pytest environment
joshkamm added a commit that referenced this issue Nov 8, 2024
@joshkamm
#11 set relative and absolute tolerances when comparing output
ac42978
joshkamm added a commit that referenced this issue Nov 8, 2024
@joshkamm
#11 update relative tolerance based on conversation with Paul
e59e15c
joshkamm added a commit that referenced this issue Nov 15, 2024
@joshkamm
#11 move file with pytests
339c8c6
joshkamm added a commit that referenced this issue Nov 15, 2024
@joshkamm
#11 parametrize pytest to check multiple integral files
389fe02 
move location of pytest file from specific example to examples folder
add pycache to gitignore
joshkamm added a commit that referenced this issue Nov 17, 2024
@joshkamm
#11 wip allowing for comparing multiple matrices as in SENT
472d48f
joshkamm added a commit that referenced this issue Nov 19, 2024
@joshkamm
#11 wip reading multiple matrices from same file
4bfea6d
joshkamm added a commit that referenced this issue Nov 20, 2024
@joshkamm
#11 comparing multiple matrices in same file
6dc5a88
@joshkamm joshkamm mentioned this issue Dec 14, 2024
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@joshkamm joshkamm linked a pull request Dec 14, 2024 that will close this issue
Add initial test #21
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@joshkamm joshkamm linked a pull request Dec 14, 2024 that will close this issue
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Add initial test ZimmermanGroup/SlaterGPU
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