Transform external interface to a modular and extensible design - #579

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Krzmbrzl wants to merge 89 commits into

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Krzmbrzl:revamp-ext-intface-design

Commits on Aug 20, 2026

Start external interface redesign
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4f144c5
Provide forward_like without requiring C++23 yet
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35036be
Fix compiler errors
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6751dd0
Switch to using variants for I/O types
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9bafd3b
Apply consistent formatting
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c30f7b9
Move ReadInputStep impl to dedicated file
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0e30564
Implement latex output for ResultExpr
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ec4bce7
Add OutputStep
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ff5fb46
Switch to using ExecutionContext for data management
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ca49b1b
Generalize selectors and get_data functions
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bd35e19
assert -> SEQUANT_ASSERT
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cfc96d3
Remove unneeded processing_tree
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73dadcc
Fix has_more() function impl
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e62a8ed
Move assertion to correct place
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de1f145
Add consistency assertion
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6eb3d4c
Fix incorrect loop conditional
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ef820fa
Allow aliasing groups of IDs
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e848baf
Use alias grouping instead of data duplication
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a744769
Allow group alias output definitions
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7420d74
Drop alias containing '*'
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207a6e8
Implement is_valid_id(…)
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f12e37a
num_outputs is not needed (atm)
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abb8189
Fix grammar in error msg
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81b86f1
Implement ProcessingStepFactory
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a0d5073
Move registrations to cpp file
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401236a
Remove unused headers
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6418811
Implement Executor
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7ff4eed
Implement ValidateStep
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76cb07b
Start assembling new NEVPT2 JSON driver more seriously
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a1a5495
Add associated IDs to returned data object
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6ce2668
Also add const conversion overload
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3c5151c
Associate indices with alias (as intended)
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09a54b7
Ensure specific partitioning of assicuated IDs
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a5489ea
Make use of new meta information in validate_step
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f786acf
Use more descriptive varname
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eac0af2
Add option to specify default symmetry
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fed4b18
Modularize error messages
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467bc88
Started adding DF step
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594253c
Make default step IDs more easily understandable
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81f6d0d
Add ID validation
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2c500f1
Avoid binding temporary string to string_view
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878367e
Streamline creation of numeric data IDs
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3469ab8
Provide default ProcessingStep wrapper
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4db93ae
Implement missing function
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f4c1759
Register density_fitting step
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5e88836
CMake: Include density_fitting_step in sources
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9bdcf86
Make use of new ProcessingStep wrapper
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9493f01
Include DF step in NEVPT2 example
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943585e
Add optional forwarding aliases for unchanged input data
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35543e7
Rename OneToMany -> OneByOne
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f4980fa
Fixup includes
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120dec7
Fix error message
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c64241e
Remove incorrect assertion
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575530a
Slightly improve code readability
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108dadf
Error on duplicate step ID
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6935ed3
Ensure function cleans up its own index tags
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32c9b7c
More minor readability improvements
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7b5c8e0
Expand expression as first step in closed_shell_spintrace
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3f3b088
Disable external index verification if those come from ResultExpr
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b3f7681
Ensur rigorous spintrace also expands input as first step
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5507803
Don't create empty symmetrization operator
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21d16f9
Use explicit sections
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73768a0
Allow SlotType to be used/combined as bitmasks
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fa738a3
Allow restricting get_used_indices to specific slot types
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ce1b9ff
Use common return code path
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0a99d13
Always simplify result of rigorous spintrace
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db39c36
Ensure aux indices are ignored in spintracing
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2eec3b3
Add SpintracingStep
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c685b4a
Add CanonicalizeStep
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7192e85
Add SimplifyStep
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abf8afc
Harden type detection
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e454503
Implement TreeIndex class
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9045a14
Fix typo
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a7fa362
Implement ProjectionStep
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ce48ef0

Commits on Aug 21, 2026

Remove symmetrizer for biorthogonalization
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febb563
Simplify after projection
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7bb8800
Make external interface serve old and new driver files
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abfbf58
Remove redundant header
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6d6332d
Fix ODR violation in unity builds
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1f60d92
Reject empty IDs
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5823849
Add OptimizationStep
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72bf5b2
Add progress monitoring output
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8a913e5
Ensure we're not considering symm operators in optimization
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fbe21bd
Don't list headers as sources
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7a030fd
Ensure alphabetic sorting
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2dd1187
Implement ToExportTreeStep
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c511f98
Fix convert_data not forwarding
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9540686
Fix to_latex not defined
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870bf58
Start implementing ExportStep
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c96c2e8