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Csse pyd2 506e #456

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Csse pyd2 506e #456

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@loriab loriab commented Oct 7, 2024 •
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currently atop #455

Description

  • convert internals of harnesses to QCSchema v2. harnesses largely work with unpacked (dict) forms, so little change needed now (it'll come with the rearrangement) other than converting to v1 for the qcsk api harnesses and checking that not mixing v1 and v2 (fortunately pydantic will obscurely complain if you do.
  • fix the docs akin to qcel. pyd classes must have top-line docstrings.

Changelog description

Status

  • Code base linted
  • Ready to go

@loriab
start 5 modes testing
1a2dfb2 
more tests

fix import and checks

fix typo

try xtb

xtb and mrchem

sdftd3

more tests

few fixes?

test_programs

all but stdsuite

stdsuite

fix alignment tests

docker and prop

docker

docker2

docker3

docker4

docker5

docker6

docker7

docker8

back and np fixed

tidy up
@loriab
merge compute and compute_procedure
6082f4a
@loriab
fix procedure kw
0f7af72
@loriab
tests working
b289c02
@loriab
fix errors
e2d99f2
@loriab
fix mdi
4613cc7
@loriab
compensate v1.6
44ac0a6
@loriab
program harnesses to v2
0a3151d
@loriab
mostly fixed up
d19a6d2
@loriab
fix nwc
6c74952
@loriab
qcer
7aec799
@loriab
more fix
ae5b43b
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codecov bot commented Oct 8, 2024 •
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Codecov Report

Attention: Patch coverage is 91.51625% with 94 lines in your changes missing coverage. Please review.

Project coverage is 81.63%. Comparing base (0642655) to head (c47693d).
Report is 3 commits behind head on next2024.

Additional details and impacted files

@loriab loriab mentioned this pull request Oct 8, 2024
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