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✨ NEW: Workchain for calculating Green's functions #192

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@janssenhenning janssenhenning commented Jul 31, 2022

Entry point: fleur.greensf

Features:

  • Easy specification of green's functions to calculate
  • Jij constants (isotropic or full tensor) can be calculated directly
  • Jij calculations can be split up into multipe calculations to keep memory profile managable

TODO:

  • Documentation
  • Regression tests (Can only be done on develop version)

the dictionary output is barebones but things like torque could end up
there
Added output namespace of greens function calculation
And added post processing for intersite greens functions to
calculate Jij constants
- Fixed some bugs
- Streamlined Green's calculation submission
- Added feature for calculating Jij in blocks (This is very helpful
  to keep systems calculatable at large cutoffs and large amount of
  shells)
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codecov bot commented Jul 31, 2022

Codecov Report

Merging #192 (f709d08) into develop (e4c4e58) will decrease coverage by 2.21%.
The diff coverage is 19.77%.

@@             Coverage Diff             @@
##           develop     #192      +/-   ##
===========================================
- Coverage    77.76%   75.54%   -2.22%     
===========================================
  Files          119      121       +2     
  Lines        14951    15700     +749     
===========================================
+ Hits         11627    11861     +234     
- Misses        3324     3839     +515     
Impacted Files Coverage Δ
aiida_fleur/workflows/greensf.py 15.18% <15.18%> (ø)
aiida_fleur/workflows/greensf_dmi.py 23.40% <23.40%> (ø)
tests/test_entrypoints.py 100.00% <100.00%> (ø)
tests/test_workflows_builder_init.py 100.00% <100.00%> (ø)
tests/cmdline/conftest.py 92.85% <0.00%> (-7.15%) ⬇️
aiida_fleur/cmdline/data/fleurinp.py 93.69% <0.00%> (-1.96%) ⬇️
tests/cmdline/data/test_fleurinp.py 100.00% <0.00%> (ø)
aiida_fleur/calculation/fleurinputgen.py 90.57% <0.00%> (+0.72%) ⬆️

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janssenhenning and others added 6 commits August 1, 2022 15:55
This is a relatively simple workchain running three Green's function
workchains for SQA along x, y and z and calculating the full Jij tensor

Then the three tensors are decomposed and combined to calculate the
isotropic (J_ij), symmetric (S_ij, A_ij) and asymmetric exchange (D_ij)
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