lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

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Add new feature to study adsorption-driven heat pumps #40

Closed danieleongari closed 3 years ago

danieleongari commented 4 years ago

[x] handle flexible molecules
[x] add some flexible molecules
[x] use CBMC when useful
[x] compute rosenbluth weight to re-tune the chemical potential
[x] add IsothermInflectionWorkChain

danieleongari commented 4 years ago

For the record... All the items in the checklist have been done, but the IsothermInflection work chain does not work well as, in some cases, the systems remains trapped in the low density configuration up to p=p0. I'm currently investigating alternatives to make it more robust, and I won't push until I find a good one.

danieleongari commented 3 years ago

Rebasing and preparing minimal examples and documentation to merge to develop: I need flexible molecules functionality for other projects

ltalirz commented 3 years ago

@danieleongari What is the status of this - should this be merged or do you want to keep this PR open?

danieleongari commented 3 years ago

@ltalirz

What is the status of this?

I'm wrapping it up just now to merge it, it will be ready to review in a few minutes

ltalirz commented 3 years ago

@danieleongari the test failure is indeed not easy to track down

tests pass on current develop - i.e. it's not an issue of package versions (which this PR does not touch)
tests on this branch pass when I run them locally

I'll come back to this once I've made some more progress in the validation

ltalirz commented 3 years ago

Oh, I think I see the issue - one of the raspa inputs probably changed, and therefore the result was no longer available in the test data.

I'll check whether that is the case - aiida-testing should make sure to show a better error message.

codecov-io commented 3 years ago

Codecov Report

Merging #40 (588e95b) into develop (7b2744f) will decrease coverage by 1.06%. The diff coverage is 29.62%.

@@             Coverage Diff             @@
##           develop      #40      +/-   ##
===========================================
- Coverage    33.66%   32.59%   -1.07%     
===========================================
  Files           25       26       +1     
  Lines         2032     2252     +220     
===========================================
+ Hits           684      734      +50     
- Misses        1348     1518     +170

Impacted Files	Coverage Δ
aiida_lsmo/workchains/isotherm_inflection.py	`18.50% <18.50%> (ø)`
aiida_lsmo/workchains/isotherm.py	`89.21% <50.00%> (-0.79%)`	:arrow_down:
aiida_lsmo/calcfunctions/ff_builder_module.py	`73.91% <84.21%> (-0.75%)`	:arrow_down:
aiida_lsmo/workchains/__init__.py	`100.00% <100.00%> (ø)`

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