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Obtaining database-ready dataclass#251

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MLovetroy wants to merge 101 commits intomasterfrom
to-database
Open

Obtaining database-ready dataclass#251
MLovetroy wants to merge 101 commits intomasterfrom
to-database

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@MLovetroy MLovetroy commented Jan 20, 2026 •
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  • Add Calculation._to_database

  • Add base.Refinery._read_to_database

  • Add implementation methods on base.Refinery subclasses, e.g., Band._to_database

  • Add some unit tests

  • Add integration tests for all base.Refinery children using their respective demos

  • Add type hint for base.Refinery._raw_data property on all relevant base.Refinery children

Use (note: also refer to Calculation._to_database and base.Refinery._read_to_database docstrings):

from py4vasp import Calculation
calculation = Calculation.from_path(".")
db_data = calculation._to_database()

Note that calculation._to_database is specifically private because it should never be called directly by the end user, only by the vaspdb module.

@MLovetroy MLovetroy force-pushed the to-database branch 2 times, most recently from 1d608af to 54ba586 Compare January 23, 2026 13:29
MLovetroy and others added 27 commits February 6, 2026 14:34
@MLovetroy
Add basic to_database method (without actual writing yet) and corresp…
b9d453b 
…onding tests
@MLovetroy
Adjust data definitions and to_database call to match defined interface
2252eee
@MLovetroy
Fix obvious error: missing runtime_data property
4701377 
[skip ci]
@MLovetroy
Refactor and improve remaining error message handling
d407e96
@MLovetroy
Remove vaspdb dependency
1c168de
@MLovetroy
Adjust convert.text_to_string to throw a NoData error str conversion …
8263739 
…isn't possible; apply formatting
@MLovetroy
Adjust interface to match py4vasp<->vaspdb dependency and interface
3073486
@MLovetroy
First attempt at adding requested properties
6de5b1e
@MLovetroy
Second attempt at adding requested properties (POC working, but proba…
692dd44 
…bly not implemented in the final style yet)
@MLovetroy
Remove vaspdb dependency from _calculation/__init__.py
da63636
@MLovetroy
Add comment
a1b54b9
@MLovetroy
Refactor to construct to_database dictionaries per base.Refinery impl…
e6c16db 
…ementation of quantities
@MLovetroy
Refactor; make available_quantities a dict; remove redundant quantiti…
478e0e7 
…es in CalculationMetaData
@MLovetroy
Add more properties; flatten dictionary and enforce unique information
057f14e
@MLovetroy
Light refactoring of DatabaseData, RuntimeData and CalculationMetaDat…
662d3a5 
…a; add RunInfo dataclass & implementation, add to quantities; add additional properties to be written to database
@MLovetroy
Apply formatting; prevent alias selections from creating their own db…
cef564c 
… entries

[skip ci]
@MLovetroy
Removing redundant TODO reminder
67f7100 
[skip ci]
@MLovetroy
Compute every quantity:selection exactly once (see implementation exa…
effcbaf 
…mple for Structure class for reference how to implement other _to_database methods); refactor some utility into _util.database; safe merging of returned dictionaries; add some explanation on how to implement Quantity._to_database in base.Refinery._read_to_database
@MLovetroy
Improve documentation and example implementation
89ff059 
[skip ci]
@MLovetroy
Accurately represent subquantity selections
1271bcd
@MLovetroy
Fix bug: correctly propagate selections on subquantities from base qu…
fabbf48 
…antities

[skip ci]
@MLovetroy
Add some more quantities
03502f8 
[skip ci]
@MLovetroy
Add util tests for database-related utilities; apply formatting
2b095a0
@MLovetroy
Fix doctests
1283de7 
[skip ci]
@MLovetroy
Add to_database test for band; reformat
d4ed55e 
[skip ci]
@MLovetroy
Fix subquantity selection inheritance; refactor; move tests to proper…
c76046e 
… places; add alias options to available_quantities

[skip ci]
@MLovetroy
Apply formatting
f81ba32 
[skip ci]
@MLovetroy
Refactor of selection on elastic modulus demo
7f376f5
@MLovetroy
Start of implementation to get all possible _to_database keys
74b7364
@MLovetroy
Catch additional classes in get_all_possible_keys
ec2f50e
@MLovetroy
Improvements for get_all_possible_keys
88e7301
@MLovetroy
Allow parsing of bandgap.py; apply formatting
3b9c761
@MLovetroy
Functional parsing of run_info.py
e8b0dc2
@MLovetroy
Improve parse for energy.py
5805d6d
@MLovetroy
Change energy.py to allow correct parsing; improve print for get_all_…
6e1d8f9 
…possible_keys
@MLovetroy
Fix test issues for energy; refactor cleaning of database dictionary …
b07e6b5 
…keys
@MLovetroy
Change keys of get_all_possible_keys returned dict
a8cf90b
@MLovetroy
Apply formatting; add TODOs
f1d3460
@MLovetroy
Improve structuring for get_all_possible_keys and its returned objects
022f321
@MLovetroy
Remove any quantities that are not listed in GROUPS or QUANTITIES fro…
c553644 
…m get_all_possible_keys
@MLovetroy
Fix parsing for additional types that were EMPTY
c444410
@MLovetroy
Add support for dict comprehension with global variables
d6b23ca
@MLovetroy
Significantly reduce complexity of helper functions
7364204
@MLovetroy
Remove deprecated ast.Str checks
d019826
@MLovetroy
Additional minor refactorings
fa6d66f
@MLovetroy
Fix occupations check in test_band
aadd53e
@MLovetroy
Add properties calculation for dielectric tensor; add slab as structu…
8e0ef9a 
…re type for testing is_2d_system
@MLovetroy
Flag independent_particle on DielectricTensor as Optional
d74b489
@MLovetroy
Add raw ionic tensor stats to dielectric tensor
3fa65b0
@MLovetroy
Implement piezoelectric tensor properties and adjust tests accordingly
292c926
@MLovetroy
Expand dimensionality check to include IDIPOL & LDIPOL tags; fix comp…
525f503 
…utations of dielectric & piezoelectric tensor and elastic modulus; adjust tests accordingly
@MLovetroy
Make Kpoint number attribute Optional
5fcd4fa
@MLovetroy
Fix elastic modulus check for None entry in reference dictionary
f9471d6
@MLovetroy
Fix type of "elmin_is_converged_final" in electronic minimization
13341d8
@MLovetroy
Fix consideration of full array for trajectory cases; add final and i…
a99a6a2 
…nitial structure data for structures
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2 participants

@MLovetroy @martin-schlipf