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Jet Stirred Reactor (JSR) #126

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Jet Stirred Reactor (JSR) #126

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72d3d12
Included species profile schema
anthonymstohr May 15, 2019
50edfc0
Added example JSR file as test case. Incomplete
anthonymstohr May 17, 2019
1a51a63
Fixed test file errors and made schemas more compatiable with desired…
anthonymstohr May 23, 2019
956a7fc
Updated JSR test file after autoscience meeting
anthonymstohr May 24, 2019
7c42f17
Fixed temperature JSR schema to match test file
anthonymstohr May 29, 2019
0d5a473
cleaned up anthony's test jsr yaml
Jun 21, 2019
6f55f8d
added a csv file for test jsr yaml
Jul 5, 2019
6220857
Undo removing part of chemked_schema.yaml
Jun 21, 2019
ced3ea8
Changed Datapoint to IgnitionDatapoint
Jul 5, 2019
4ff9c58
deleted broken jsr schemas so pytests works
Jul 5, 2019
a0cda57
Move process_quantity method to superclass DataPoint
rwest Jul 5, 2019
f87edef
Tweak docstrings
rwest Jul 5, 2019
1902bfe
Putting uncertainties on a pressure
rwest Jul 5, 2019
78a41a7
Hopefully, a way to read data from CSV files
rwest Jul 5, 2019
97879a9
ChemKED class now successfully readstemperature column from jsr yaml
Jul 5, 2019
4231b2d
updated ChemKED class to read inlet and outlet compositions
Jul 5, 2019
ddc8cd5
fix PEP8 and indenting
sevyharris Feb 24, 2022
65da379
set SpeciesProfileDataPoint to a single reaction setting
sevyharris Feb 24, 2022
09bd13a
process one row at a time instead of the whole column for every datap…
sevyharris Feb 25, 2022
a523973
updated class docstrings
sevyharris Feb 28, 2022
463bb41
added JSR to changelog
sevyharris Feb 28, 2022
b6da445
updated old tests so they pass again
sevyharris Feb 28, 2022
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3 changes: 3 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -4,8 +4,11 @@ All notable changes to this project will be documented in this file.
The format is based on [Keep a Changelog](http://keepachangelog.com/)
and this project adheres to [Semantic Versioning](http://semver.org/).



## [Unreleased]
### Added
- Add compatibility for JSR experiment type
- Add codemeta file

### Changed
Expand Down
324 changes: 249 additions & 75 deletions pyked/chemked.py
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6 changes: 5 additions & 1 deletion pyked/schemas/chemked_schema.yaml
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Expand Up @@ -29,6 +29,8 @@ common-properties:
ignition-type: *ignition-type
composition: *composition
pressure-rise: *value-unit-optional
reactor-volume: *value-unit-optional
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residence-time: *value-unit-optional

apparatus:
required: true
Expand All @@ -38,6 +40,7 @@ apparatus:
allowed:
- shock tube
- rapid compression machine
- jet stirred reactor
required: true
type: string
institution:
Expand Down Expand Up @@ -73,7 +76,7 @@ reference:
type: integer
pages:
type: string
chemked-version: # TODO: Implement proper version comparison
chemked-version:
allowed:
- 0.0.1
- 0.1.0
Expand All @@ -93,6 +96,7 @@ chemked-version: # TODO: Implement proper version comparison
experiment-type:
allowed:
- ignition delay
- species profile
required: true
type: string
file-authors:
Expand Down
7 changes: 7 additions & 0 deletions pyked/schemas/jsr_schema.yaml
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@@ -0,0 +1,7 @@
# Common reference for jet stirred reactors
jsr-schema: &jsr-schema
type: list
schema:
type: dict
schema:
inlet: *composition
40 changes: 40 additions & 0 deletions pyked/schemas/species_profile_schema.yaml
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@@ -0,0 +1,40 @@
# Common reference for species profile schema
species-profile-schema: &species-profile-schema
type: list
minlength: 1
schema:
type: dict
schema:
csv-file:
required: true
type: string
temperature:
required: true
type: dict
schema:
column-name:
required: true
type: string
units:
required: true
type: string
uncertainty:
type: dict
schema:
type:
required: true
type: string
allowed:
- relative
- absolute
value:
required: true
type: string
pressure: *value-unit-required
reactor-volume: *value-unit-required
residence-time: *value-unit-required
equivalence-ratio:
type: float
min: 0.0
inlet-composition: *composition
outlet-composition: *composition
24 changes: 24 additions & 0 deletions pyked/tests/new_zhang_phi0.25.csv
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@@ -0,0 +1,24 @@
Temperature,n-heptane,oxygen,carbon monoxide,carbon dioxide,methane,acetylene,ethylene,ethane,propene,propane,propadiene,propyne,formaldehyde,ethylene oxide,acetaldehyde,1-butene,2-butene,"1,3-butadiene",n-butane,ethanol,propylene oxide,furan,acrolein,propanal,acetone,1-pentene,2-pentene,cyclopentene,"1,3-pentadiene",2-propen-1-ol,propan-1-ol,butenone,methyl-furan,butanal,2-butanone,1-hexene,2-butenal,acetic acid,pentanal + pentanone,benzene,dihydrofuran,3-heptene,2-heptene,1-heptene,2-hexanone,propanoic acid,2-ethyl-5-methyl-furan,2-methyl-dihydrofuranone,sum of cyclic ether with 5 atoms,sum of cyclic ether with 4 atoms,sum of cyclic ether with 3 atoms,2methanol-5methyl-tetrahydrofuranone,heptanone
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850,5.44E-04,2.01E-01,1.39E-02,2.27E-03,5.99E-04,1.24E-05,2.38E-03,2.28E-05,6.97E-04,1.38E-06,1.41E-06,2.45E-06,9.62E-04,8.86E-05,5.26E-04,2.42E-04,4.04E-06,8.84E-05,5.43E-06,7.44E-07,2.11E-05,5.44E-06,1.60E-04,4.90E-04,3.15E-05,9.75E-05,2.95E-06,4.73E-06,1.90E-05,2.27E-05,2.35E-06,2.51E-05,1.26E-05,2.51E-05,1.31E-05,2.19E-05,2.60E-05,0.00E+00,7.24E-06,1.78E-06,2.84E-06,3.51E-05,1.84E-05,5.85E-06,2.89E-07,0.00E+00,0.00E+00,0.00E+00,9.62E-05,9.56E-05,1.58E-05,1.25E-06,1.59E-05
875,2.82E-04,1.92E-01,1.60E-02,3.09E-03,7.16E-04,1.71E-05,2.87E-03,2.77E-05,6.10E-04,1.11E-06,1.34E-06,2.85E-06,6.01E-04,7.79E-05,3.89E-04,1.90E-04,2.62E-06,8.08E-05,3.98E-06,0.00E+00,1.56E-05,4.40E-06,1.29E-04,2.94E-04,1.43E-05,7.39E-05,2.30E-06,3.84E-06,1.36E-05,1.95E-05,1.75E-06,1.51E-05,9.52E-06,1.45E-05,6.03E-06,1.89E-05,1.65E-05,0.00E+00,3.98E-06,1.23E-06,3.49E-07,1.92E-05,9.82E-06,2.92E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,2.53E-05,2.17E-05,4.61E-06,4.93E-07,2.41E-06
900,1.18E-04,1.88E-01,1.84E-02,5.31E-03,5.95E-04,1.87E-05,2.29E-03,2.28E-05,3.64E-04,9.22E-07,1.01E-06,2.28E-06,3.85E-04,5.55E-05,2.27E-04,1.09E-04,1.49E-06,5.18E-05,2.17E-06,0.00E+00,6.54E-06,2.13E-06,7.47E-05,1.34E-04,3.40E-08,4.14E-05,1.54E-06,1.95E-06,6.70E-06,1.26E-05,1.09E-06,4.29E-06,4.19E-06,7.24E-06,1.51E-06,1.16E-05,8.49E-06,0.00E+00,2.90E-06,5.55E-07,0.00E+00,8.36E-06,3.34E-06,1.02E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,9.03E-06,2.17E-06,9.91E-07,0.00E+00,0.00E+00
925,2.30E-05,1.84E-01,1.94E-02,1.01E-02,3.76E-04,1.57E-05,1.19E-03,1.38E-05,1.53E-04,0.00E+00,6.72E-07,1.82E-06,1.44E-04,2.36E-05,1.14E-04,4.04E-05,6.06E-07,2.65E-05,7.24E-07,0.00E+00,2.06E-06,1.19E-06,3.60E-05,5.81E-05,0.00E+00,1.33E-05,8.57E-07,9.75E-07,3.53E-06,4.72E-06,6.03E-07,1.50E-06,9.90E-07,2.90E-06,5.03E-07,3.39E-06,3.99E-06,0.00E+00,7.24E-07,0.00E+00,0.00E+00,2.03E-06,7.31E-07,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,6.26E-07,0.00E+00,2.07E-07,0.00E+00,0.00E+00
950,2.12E-06,1.78E-01,1.61E-02,1.68E-02,2.14E-04,9.17E-06,5.96E-04,6.92E-06,6.40E-05,0.00E+00,0.00E+00,1.42E-06,4.81E-05,7.09E-06,5.95E-05,1.29E-05,0.00E+00,1.34E-05,2.90E-07,0.00E+00,8.56E-07,4.94E-07,1.53E-05,2.18E-05,0.00E+00,3.84E-06,0.00E+00,0.00E+00,1.48E-06,1.95E-06,0.00E+00,4.99E-07,0.00E+00,1.45E-06,0.00E+00,1.00E-06,1.90E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00
975,0.00E+00,1.75E-01,1.28E-02,2.34E-02,1.12E-04,4.64E-06,2.46E-04,3.46E-06,2.12E-05,0.00E+00,0.00E+00,0.00E+00,0.00E+00,2.01E-06,2.52E-05,4.04E-06,0.00E+00,5.05E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,6.03E-06,6.54E-06,0.00E+00,9.75E-07,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,1.25E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00
1000,0.00E+00,1.70E-01,8.39E-03,2.62E-02,5.54E-05,1.93E-06,8.57E-05,8.31E-07,3.36E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,8.01E-06,6.06E-07,0.00E+00,9.68E-07,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00
1050,0.00E+00,1.66E-01,3.18E-03,3.32E-02,1.17E-05,1.11E-07,3.76E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,2.29E-06,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00
1100,0.00E+00,1.64E-01,0.00E+00,3.55E-02,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00,0.00E+00
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