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Single ensemble class #210

Merged
merged 16 commits into from
May 31, 2022
Merged

Single ensemble class #210

merged 16 commits into from
May 31, 2022

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lbluque
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@lbluque lbluque commented May 26, 2022

Summary

Addresses #198

  • Ensemble class that can be used for canonical or semigrand cases.
  • Ensemble.chemical_potentials can be set for a semigrand situation.
  • The chemical_potentials are managed by a descriptor class ChemicalPotentialManager.
  • Renamed (deprecated) base ensemble class to BaseEnsemble.
  • Included deprecation warning in BaseEnsemble constructor.
  • Removed use of valid_mcmc_steps class attribute.
  • Updated unit tests to run on the new single Ensemble class.

Checklist

lbluque added 13 commits May 24, 2022 16:59
@lbluque
rename ABC Ensemble to BaseEnsemble
473c572
@lbluque
new single Ensemble with chemical potential descriptor
5db419d
@lbluque
Merge branch 'main' of https://github.com/CederGroupHub/smol into sin…
ac699ec 
…gle_ensemble
@lbluque
remove valid_mcmc_steps from ensembles
1d85729
@lbluque
Merge branch 'main' of https://github.com/CederGroupHub/smol into sin…
179e82d 
…gle_ensemble
@lbluque
fix chemical potential manager
1c1828e
@lbluque
Merge branch 'main' of https://github.com/lbluque/smol into single_en…
a63c926 
…semble
@lbluque
Merge branch 'single_ensemble' of https://github.com/lbluque/smol int…
ec3be44 
…o single_ensemble
@lbluque
remove __init__ from ChemPotManager
d927c23
@lbluque
_build_table staticmethod
a15eb2a
@lbluque
reset chemical_potentials in split_sublattices
38e1522
@lbluque
update tests for single ensemble
325a5f3
@lbluque
add deprecation warning to old ensembles
791f5be
@lbluque lbluque requested review from qchempku2017 and kamronald May 26, 2022 05:43
qchempku2017
qchempku2017 reviewed May 27, 2022
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@qchempku2017 qchempku2017 left a comment

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Have one question for you in ensemble.py about copy of the descriptor, please have a look at it.

smol/moca/ensemble/ensemble.py Show resolved Hide resolved
@lbluque lbluque merged commit 3a5de3a into CederGroupHub:main May 31, 2022
@lbluque lbluque deleted the single_ensemble branch June 3, 2022 16:29
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@qchempku2017 qchempku2017 qchempku2017 approved these changes

@kamronald kamronald kamronald approved these changes

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@lbluque @qchempku2017 @kamronald