ReactionMechanismGenerator / ReactionMechanismGenerator/T3
Compute high-P limit rate coefficients used for ILS in a PDep network
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- Dominant language
- Python
- Stars
- 14
- Forks
- 7
- Avg merge
- 22h 36m
- Merged PRs (30d)
- 22
Description
Add the following to determine_reactions_based_on_sa() in main:
# Get the top X entries from the SA.
for observable_label, sa_list in sa_dict_max.items():
sa_list_sorted = sorted(sa_list, key=lambda item: item['max_sa'], reverse=True)
for i in range(min(self.t3['sensitivity']['top_SA_reactions'], len(sa_list_sorted))):
reaction = get_reaction_by_index(sa_list_sorted[i]['parameter'] - 1, self.rmg_reactions)
if self.reaction_requires_refinement(reaction=reaction):
num = f'{i+1}{get_ordinal_indicator(i+1)} ' if i else ''
reason = f'(i {self.iteration}) the {num}most sensitive reaction for {observable_label}'
key = self.add_reaction(reaction=reaction, reasons=reason)
if key is not None:
reaction_keys.append(key)
if reaction.kinetics.is_pressure_dependent() \
and reaction not in [rxn_tup[0] for rxn_tup in pdep_rxns_to_explore] \
and self.t3['sensitivity']['pdep_SA_threshold'] is not None:
pdep_rxns_to_explore.append((reaction, i, observable_label))
# write determine_reactions_from_pdep_network()
# get all low barrier rxns from a network, compute them if not from library
# Todo: make sure rate coefficients are perturbed in Arkane PDep SA, consider these rxns here
reaction_keys.extend(self.determine_reactions_from_pdep_network(pdep_rxns_to_explore=pdep_rxns_to_explore))
And implement the determine_reactions_from_pdep_network() function.
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
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Research direction
Start at the determine_reactions_based_on_sa() entry point in main and inspect the surrounding reaction_helpers, including reaction_requires_refinement() and add_reaction(). Implement determine_reactions_from_pdep_network() so it handles the pressure-dependent reactions collected there and returns reaction keys; done means the new function is integrated at that call site.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100