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Refactor tests #189

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Refactor tests #189

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@jonasleitner jonasleitner commented Jan 7, 2025 •
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  • Unified pyscf HF data generation
  • New adcman and adcc test data generators
  • Restructured test data:
    • MP data is separated from ADC data to avoid duplication.
    • Data for all reference cases (cvs, fc, gen, ...) is collected in a single file
  • Metadata for test cases (reference cases, geometry, charge, ...) is collected in TestCase "structs"
  • Adapted test data cache and tests
  • Tried to unify tests when possible. Since no test cases where dropped, this strongly increased the overall number of tests

Todo:

  • Fix CI
  • Contemplate on the number of states for which ADC test data is dumped. At the moment 2 states are consistently dumped.
  • Reduce the amount of test data and the number of tests:
    • Remove redundant systems and reference cases
    • Remove systems, methods and/or reference cases in specific tests
  • Decide where to store the new test data
  • Add some helper script to only remove e.g. the "cvs" test data in certain files and therefore allow their regeneration.

AdrianLDempwolff and others added 30 commits November 15, 2024 09:39
@AdrianLDempwolff
* First iteration of Q-Chem input/savedir generator.
44614c0
@AdrianLDempwolff
basis sets are now exported as Q-Chem/Gaussian-formatted strings in p…
c1e63aa 
…yscf hfdata

dumps and used in generated Q-Chem input files.
@AdrianLDempwolff
* Fixed basis export which could miss functions in some cases.
afd532e 
* Fixed multiplicity dump which was incorrect in original dump_pyscf script.
@AdrianLDempwolff
* Export of additional molecular data.
27b7cbd
@jonasleitner
replace static_data by test_cases and port the existing generators
535300a
@jonasleitner
first draft for qchem testdata generation
5e3c941
@jonasleitner
works for a single calculation with a qchem-version file
436d6e4
@jonasleitner
importer for excited state data
7685f58
@jonasleitner
add ground state import
22edc57
@jonasleitner
merge hfdata generators
25cd3fd
@jonasleitner
add ref cases to test_cases.py
ba77641
@jonasleitner
add dump functionality for qchem data
d002966
@jonasleitner
draft for adcman mpdata generator
83975b4
@jonasleitner
mp generation seems to work
6f30c5b
@jonasleitner
draft for excited state data adcman generator
9294a9b
@AdrianLDempwolff
Added ERI and AO dipole operator matrices to Q-Chem export.
fcf3b4a
@jonasleitner
split eri and ao integral savedir export
67c81e2
@jonasleitner
draft for adcc ground state dump
93e0d19
@jonasleitner
draft for adcc excited states data dump
a1beb69
@jonasleitner
draft for matrix testdata dump
5754beb
@jonasleitner
rename test_cases so pytest will be happy
627f779
@jonasleitner
add spin flip for adcman and import only the n lowest states
5b78e48
@jonasleitner
cache draft and adcc generator draft
b1c73ba
@jonasleitner
working adcman mp generator?
e16fb35
@jonasleitner
adcman generator seems to work
5d206af
@jonasleitner
adcc generator seems to work
c73ffe7
@jonasleitner
test data cache access with filename
8c7b616
@jonasleitner
move testcases and cache in the tests folder
3510f23
@jonasleitner
port a few adc matrix tests
539eef7
@jonasleitner
port the remaining AdcMatrix tests
78b9b73
@jonasleitner
port and fix guess test
887b456
@jonasleitner
only load required data
1ee605f
@jonasleitner
port LazyMp tests
14c3c6a
@jonasleitner
tensor + workflow tests
03c4074
@jonasleitner
add state-to-state properties to adcman generator
6552906
@jonasleitner
port state_diffdm, tdm and s2stdm tests. need to fix adcman tdms
d54024c
@jonasleitner
use HfProvider in dump_pyscf and add more operators
e976da8
@jonasleitner
remove not needed skips and xfails
21a5ff5
@jonasleitner
add restricted and kinds as parameters to the test cases
8d65806
@jonasleitner
move kind_to_nstates to testcases
4f2e461
@jonasleitner
add gs_density_order to the reference data file structure
8d14e4c
@jonasleitner
refactor kinds to dataclass
376c86a
@jonasleitner
port remaining property tests
288d935
@jonasleitner
more tests
b28f876
@jonasleitner
remaining solver tests
00b8195
@jonasleitner
generate PE formaldehyde adcman reference data
6cd806a
@jonasleitner
port PE test
67d49f4
@jonasleitner
port remaining tests
4d82baa
@jonasleitner
clean up
6875785
@jonasleitner
remove expand_test_templates // remove fudge value in CN orbital ener…
34934fd 
…gies
@jonasleitner
assert that test case file_name is unique
56c6c1a
@jonasleitner jonasleitner changed the title Test Refactoring Refactor tests Jan 7, 2025
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2 participants
@jonasleitner @AdrianLDempwolff