Closed ltalirz closed 3 years ago
Some details I noticed:
isotherm
, isotherm_inflection
, isotherm_calc_pe
- are they all necessary or can they be harmonized?temperatures
while others call it temperature_list
- perhaps user temperature_list
everywhere?@danieleongari please check these carefully as not all workchains have tests already... see also the comment above https://github.com/lsmo-epfl/aiida-lsmo/pull/62#issuecomment-732452478
Merging #62 (9e6299a) into develop (8016116) will increase coverage by
0.11%
. The diff coverage is88.29%
.
@@ Coverage Diff @@
## develop #62 +/- ##
===========================================
+ Coverage 76.16% 76.28% +0.11%
===========================================
Files 29 30 +1
Lines 2203 2260 +57
===========================================
+ Hits 1678 1724 +46
- Misses 525 536 +11
Impacted Files | Coverage Δ | |
---|---|---|
aiida_lsmo/workchains/isotherm_multi_temp.py | 24.19% <0.00%> (ø) |
|
aiida_lsmo/workchains/singlecomp_widom.py | 26.47% <66.66%> (+1.72%) |
:arrow_up: |
aiida_lsmo/utils/other_utilities.py | 77.55% <71.42%> (-12.93%) |
:arrow_down: |
aiida_lsmo/workchains/zeopp_multistage_ddec.py | 35.71% <71.42%> (+3.02%) |
:arrow_up: |
aiida_lsmo/workchains/parameters_schemas.py | 81.25% <81.25%> (ø) |
|
aiida_lsmo/utils/__init__.py | 100.00% <100.00%> (ø) |
|
aiida_lsmo/workchains/isotherm.py | 89.57% <100.00%> (+0.30%) |
:arrow_up: |
aiida_lsmo/workchains/isotherm_calc_pe.py | 45.71% <100.00%> (+5.08%) |
:arrow_up: |
aiida_lsmo/workchains/isotherm_inflection.py | 90.69% <100.00%> (+0.27%) |
:arrow_up: |
aiida_lsmo/workchains/multicomp_ads_des.py | 93.40% <100.00%> (+0.18%) |
:arrow_up: |
... and 5 more |
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fixes #39
Validates
parameters
input of all WorkChains usingvoluptuous
schemas (both for the keys present and for the type of their values). Validation happens when passing the builder to the WorkChain, i.e. the workchain is not submitted if the dictionary fails validation.The behavior of the
pressure_list
andtemperature_list
keys is modified slightly: if you don't want to provide them, simply don't set the key (instead of setting the key toNone
).The schema is part of the API documentation: and users can do
print(myworkchain.parameters_info)
to check which parameters the workchain needs.Todo: