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ABC Simulator #13

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merged 25 commits into from
Mar 12, 2021
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ea500b7
Add adapter and factory for generating simulator classes
kspieks Mar 9, 2021
0e4e4c6
Add adapter for simulating with RMG
kspieks Feb 26, 2021
8a48960
Update main.py to reflect use of the simulate adapter
kspieks Mar 9, 2021
fba4bcd
Tests: Added RMG Simulator Adapter tests
kspieks Feb 25, 2021
afe2207
Tests: Modify test_main to account for simulate adapter
kspieks Feb 25, 2021
580366c
Update minimal_data to reflect new directory structure with adapters
kspieks Jun 18, 2020
254e0e5
Add validator to ensure RMG options block is filled with default values
kspieks Jul 2, 2020
5064229
Tests: Update test_writer to account for RMG options validator
kspieks Jul 2, 2020
3d0e1e2
Add RMS adapters
kspieks Feb 26, 2021
a867f71
Tests: Add tests for RMS adapter
kspieks Feb 25, 2021
ce06e22
Organize scripts that install Julia, RMS, and pyrms
kspieks Feb 20, 2021
cb0e63b
Add function that converts termination time to seconds for RMS
kspieks Jan 8, 2021
bc639f3
Initialize imports for the simulator modules
kspieks Feb 25, 2021
e3953c8
Reorganize simulate tests
kspieks Feb 19, 2021
d9e8538
Add Cantera adapter
kspieks Feb 26, 2021
ae40a1f
Tests: Add tests for Cantera adapter
kspieks Feb 25, 2021
02edf43
Minor: consolidate scripts so installation is one step
kspieks Sep 2, 2020
9e69a0b
Add notebooks showing how to use simulator adapters
kspieks Feb 25, 2021
e35f304
Minor: use consistent keys for sa_dict_max and sa_dict
kspieks Jan 9, 2021
a1f2571
Minor: add ignore_errors=True to all shutil.rmtree calls
kspieks Feb 18, 2021
59a5829
Use new `make install` command
kspieks Feb 19, 2021
1bc385c
Docs: add a tutorial for adding a new simulate adapter
kspieks Feb 20, 2021
aebe84e
Minor: update default sensitivity adapter to be RMGSimulatorConstantTP
kspieks Feb 25, 2021
25aab1a
Tests: ensure that the simulate adapter string is properly registered
kspieks Feb 25, 2021
3b0e16c
Minor: Update simulate adapter names
kspieks Feb 25, 2021
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Minor: Update simulate adapter names
kspieks committed Mar 9, 2021
commit 3b0e16cb1dbae51da53a682645b144f9541b1222
Original file line number Diff line number Diff line change
@@ -5,7 +5,7 @@ t3:
max_T3_iterations: 2
max_RMG_walltime: '00:00:05:00'
sensitivity:
adapter: Cantera IdealGasReactor # *required* (this is how SA is requested), can use any implemented simulation adapter
adapter: CanteraConstantTP # *required* (this is how SA is requested), can use any implemented simulation adapter
top_SA_species: 10 # optional, used per observable to determine thermo to calculate, default: 10

rmg:
Original file line number Diff line number Diff line change
@@ -5,7 +5,7 @@ t3:
max_T3_iterations: 2
max_RMG_walltime: '00:00:05:00'
sensitivity:
adapter: RMG # *required* (this is how SA is requested), can use any implemented simulation adapter
adapter: RMGConstantTP # *required* (this is how SA is requested), can use any implemented simulation adapter
top_SA_species: 10 # optional, used per observable to determine thermo to calculate, default: 10

rmg:
Original file line number Diff line number Diff line change
@@ -5,7 +5,7 @@ t3:
max_T3_iterations: 2
max_RMG_walltime: '00:00:05:00'
sensitivity:
adapter: RMS ConstantVDomain # *required* (this is how SA is requested), can use any implemented simulation adapter
adapter: RMSConstantTP # *required* (this is how SA is requested), can use any implemented simulation adapter
top_SA_species: 10 # optional, used per observable to determine thermo to calculate, default: 10

rmg: