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Benchmarking #34

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3c5bb16
Radicaal quick restructuration
ChocolateCharlie Mar 13, 2024
555cad7
More quick organization
ChocolateCharlie Mar 13, 2024
76fe81d
Quick clean of input and data structure
ChocolateCharlie Mar 13, 2024
19ea7ce
Remove Nextflow files from a specific user
ChocolateCharlie Mar 13, 2024
c71d0d9
Add common accessory Python files to .gitignore
ChocolateCharlie Mar 18, 2024
cf986fb
Group files related to nextfow and kube in separate folder
ChocolateCharlie Mar 18, 2024
98d9095
Erase unecessary file
ChocolateCharlie Mar 18, 2024
f43c254
Update version file
ChocolateCharlie Mar 18, 2024
a70b1e9
Refactor Antimony model creation
ChocolateCharlie Mar 18, 2024
bd111dc
Fix Antimony model creation in create_model script
ChocolateCharlie Mar 19, 2024
99c6aad
Move temporarily previous documentation and create Sphinx docs
ChocolateCharlie Mar 19, 2024
1216640
Generate basic documentation with PDJ theme
ChocolateCharlie Mar 19, 2024
5673d44
Move requirements to correct folder
ChocolateCharlie Mar 19, 2024
7fcb2ea
Remove unnecessary config file
ChocolateCharlie Mar 19, 2024
9f196b7
Autogenerate documentation with Sphinx
ChocolateCharlie Mar 21, 2024
4c73d76
Create documentation page for model creation
ChocolateCharlie Mar 21, 2024
11df83e
Improve documentation for model creation
ChocolateCharlie Mar 21, 2024
b72de32
Add some documentation for antimony_utils
ChocolateCharlie Mar 21, 2024
793a5b8
Separate SBML utils from rest of model creation script
ChocolateCharlie Mar 22, 2024
a64a3a9
First version to fully create a SPARCED model, from Antimony to AMICI
ChocolateCharlie Apr 3, 2024
56fbc49
Clean input data files organization
ChocolateCharlie Apr 3, 2024
6ebd2a0
Make arguments handling function reusable ; refactor utilities organi…
ChocolateCharlie Apr 3, 2024
489fe18
Keep cleaning model creation script
ChocolateCharlie Apr 3, 2024
2e65c59
Update documentation
ChocolateCharlie Apr 4, 2024
4be2c67
Fix docs error in create_model ; attempt to fix layout for arguments
ChocolateCharlie Apr 4, 2024
419f22e
Clean command line antimony creation workflow
ChocolateCharlie Apr 4, 2024
f5fa6c5
Ensure correctness of the generated Antimony file
ChocolateCharlie Apr 4, 2024
b81d2c3
Finish clean pipeline for Antimony model creation!
ChocolateCharlie Apr 4, 2024
2c7cbb2
Remove unnecessary __init__.py files
ChocolateCharlie Apr 4, 2024
cd2e82b
Clean SBML model creation
ChocolateCharlie Apr 5, 2024
96a1af0
Some work towards getting a similar SBML file than legacy - very clos…
ChocolateCharlie Apr 5, 2024
dab8481
Fix conflict between ant_ and sbml_ prefixes
ChocolateCharlie Apr 8, 2024
17d1428
Create the wild flag to handle hard-coded values
ChocolateCharlie Apr 8, 2024
411bb34
Quick update of autodocumentation and fixing of all the bugs raised
ChocolateCharlie Apr 8, 2024
657d590
Minor rearrangement of markdown files
ChocolateCharlie Apr 9, 2024
cc6a28c
Update documentation
ChocolateCharlie Apr 9, 2024
8f5216e
Add some functions to handle AMICI compilation
ChocolateCharlie Apr 11, 2024
fe66260
Remove duplicate model name and add observables argument
ChocolateCharlie Apr 11, 2024
7a20cea
Ongoing work with SBML
ChocolateCharlie Apr 11, 2024
e678d94
Ongoing work with AMICI compilation results
ChocolateCharlie Apr 11, 2024
255712d
Create simulation folder
ChocolateCharlie Apr 11, 2024
de9bd1c
Fix SBML ; generate clean SBML model
ChocolateCharlie Apr 11, 2024
7384fe7
Restore verbose default value
ChocolateCharlie Apr 11, 2024
e61e27e
Update documentation
ChocolateCharlie Apr 12, 2024
8dfa439
Remove SPARCED_Brep
ChocolateCharlie Apr 12, 2024
5965774
Remove temporary documentation
ChocolateCharlie Apr 12, 2024
291844d
Update documentation
ChocolateCharlie Apr 12, 2024
d99567f
Remove unnecessary file
ChocolateCharlie Apr 12, 2024
4de1d0a
Update SBML file
ChocolateCharlie Apr 12, 2024
2773792
Make awesome docs
ChocolateCharlie Apr 12, 2024
9161830
Add section for results replication in docs
ChocolateCharlie Apr 12, 2024
b26f451
Clear examples into subfolders
ChocolateCharlie Apr 15, 2024
58e3b2e
Add installation guide to docs
ChocolateCharlie Apr 15, 2024
5b9ad1e
Update version number
ChocolateCharlie Apr 15, 2024
2fa6317
Add license to docs
ChocolateCharlie Apr 16, 2024
f2343da
Update amici compilation file name
ChocolateCharlie Apr 16, 2024
dc5da03
Add amici SPARCED standard model
ChocolateCharlie Apr 16, 2024
92c1ca8
Update requirements file and add an environment file
ChocolateCharlie Apr 16, 2024
0761cfe
Add docs requirements
ChocolateCharlie Apr 16, 2024
a361a21
Add amici version number to installation guide
ChocolateCharlie Apr 16, 2024
ca9c29e
Clean Antimony file creation
ChocolateCharlie Apr 17, 2024
cf1a448
Update documentation for Antimony
ChocolateCharlie Apr 17, 2024
adb0168
Update documentation for SBML
ChocolateCharlie Apr 17, 2024
5c1570f
Update documentation for AMICI
ChocolateCharlie Apr 17, 2024
fe9252e
Add SPARCED legacy model
ChocolateCharlie Apr 17, 2024
fcf04a9
Compare SPARCED standard with SPARCED legacy
ChocolateCharlie Apr 17, 2024
b7b05c4
Add requirements to run notebooks
ChocolateCharlie Apr 18, 2024
41dc62e
Add SPARCED notebook model
ChocolateCharlie Apr 18, 2024
9fe53f9
AMICI models differences between legacy, notebook and standard versions
ChocolateCharlie Apr 18, 2024
78b364a
Update comparison between legacy and notebook models
ChocolateCharlie Apr 18, 2024
0f6a793
Remove old unused files
ChocolateCharlie Apr 18, 2024
d0d57b7
Move Excel to TSV file conversion function to data folder
ChocolateCharlie Apr 18, 2024
a1122be
Add simulation arguments ; move file to main folder for better access
ChocolateCharlie Apr 18, 2024
f85f3b7
Move usefull data loading function to general utils
ChocolateCharlie Apr 18, 2024
e1f7077
Fix typo in create_model imports
ChocolateCharlie Apr 19, 2024
5f9ff7e
Update documentation
ChocolateCharlie Apr 19, 2024
1c155f7
Remove unuseful and empty __init__ file
ChocolateCharlie Apr 19, 2024
75a1da7
Make utils a module by adding an empty __init__ file
ChocolateCharlie Apr 19, 2024
44d6faf
Add details to arguments helper
ChocolateCharlie Apr 19, 2024
ccf7351
Add some ligands concentration handling for simulations
ChocolateCharlie Apr 19, 2024
22646b3
[BROKEN] Start cleaning run model simulation functions
ChocolateCharlie Apr 19, 2024
c7521ca
Remove old and ambiguous AMICI model
ChocolateCharlie Apr 23, 2024
2e14a0f
Merge pull request #2 from birtwistlelab/master
ChocolateCharlie Apr 23, 2024
9ed058f
Add missing verbose argument
ChocolateCharlie Apr 23, 2024
6d68d1f
The run script worksgit add simulation/run.py !
ChocolateCharlie Apr 23, 2024
612a113
Latest file version
ChocolateCharlie Apr 23, 2024
2be66a8
Dirty hard-coding to test quickly the simulation pipeline
ChocolateCharlie Apr 23, 2024
e219908
Do no track simulation results
ChocolateCharlie Apr 23, 2024
f228078
Remove old file that seemed unnecessary
ChocolateCharlie Apr 24, 2024
d6ea49b
Organize run model into several files
ChocolateCharlie Apr 24, 2024
44c620f
Read ligands from arguments
ChocolateCharlie Apr 24, 2024
72faa97
Set deterministic mode as default
ChocolateCharlie Apr 25, 2024
a8a5419
Rename notebook files to ease simulation
ChocolateCharlie Apr 25, 2024
22691cf
Remove docker and kubernetes examples
ChocolateCharlie Apr 26, 2024
a39f6bf
Reorganize clean source
ChocolateCharlie Apr 26, 2024
b5f25d5
Update SPARCED's sbml model
ChocolateCharlie Apr 26, 2024
d8e7920
Update documentation
ChocolateCharlie Apr 26, 2024
5010d10
Update README file
ChocolateCharlie Apr 26, 2024
8068bc9
Attempt to fix internal links in README.md
ChocolateCharlie Apr 26, 2024
9f482b5
Change link for papers reference in README.md
ChocolateCharlie Apr 26, 2024
7739701
Move utility function from data folder to src folder
ChocolateCharlie Apr 26, 2024
f543d50
Update documentation
ChocolateCharlie Apr 26, 2024
f12a23f
Remove Demo and Jupyter Notebook folders
ChocolateCharlie Apr 26, 2024
c892c38
Merge clean organization
ChocolateCharlie Apr 26, 2024
8b81858
Remove Docker file
ChocolateCharlie Apr 26, 2024
0ecc554
Create Jupyter Notebook tutorial
ChocolateCharlie Apr 26, 2024
83469fd
Create Jupyter Notebook tutorial
ChocolateCharlie Apr 26, 2024
27b1e14
Move output parameters to model folder instead of input data
ChocolateCharlie Apr 26, 2024
33249f0
Fix broken links in README.md
ChocolateCharlie Apr 26, 2024
610cee2
Improve docs index
ChocolateCharlie Apr 26, 2024
f81d7c5
Create arguments for GeneReg and OmicsData file paths
ChocolateCharlie Apr 29, 2024
53ccd0d
Fix tutorial
ChocolateCharlie Apr 29, 2024
2ba63d4
Add python-libsbml version number to installation guide
ChocolateCharlie Apr 29, 2024
eb73502
Add argument for simulation output directory
ChocolateCharlie Apr 29, 2024
c491a0e
Add a todo
ChocolateCharlie Apr 29, 2024
5e3d41e
Update arguments help
ChocolateCharlie May 1, 2024
43c3d42
Create IFNg model extension
ChocolateCharlie May 1, 2024
03889d8
Remove SPARCED legacy model to avoid confusion
ChocolateCharlie May 1, 2024
c267d88
Add a bunch of useful general functions
ChocolateCharlie May 2, 2024
97649fb
Revert data files from IFNg to standard
ChocolateCharlie May 3, 2024
46eb948
Fix coefficients in StoicMat
ChocolateCharlie May 6, 2024
56a054e
Make input files model specific
ChocolateCharlie May 8, 2024
95eb904
Update .gitignore
ChocolateCharlie May 8, 2024
ab2c49e
Update .gitignore
ChocolateCharlie May 8, 2024
daa296d
Update .gitignore to let README of default results folder appear
ChocolateCharlie May 8, 2024
a7024c7
Change population argument name to popsize
ChocolateCharlie May 8, 2024
9fa2961
Replace population by popsize everywhere
ChocolateCharlie May 8, 2024
98e3dc7
Update data README
ChocolateCharlie May 8, 2024
5e07585
Update environment.yml
ChocolateCharlie May 9, 2024
b89e26a
Restore original StoicMat file
ChocolateCharlie May 9, 2024
1413f6c
Create SPARCED-legacy model
ChocolateCharlie May 9, 2024
33c4248
Remove data folder
ChocolateCharlie May 9, 2024
3584b25
Use Antimony compatible name for SPARCED standard
ChocolateCharlie May 9, 2024
52021a3
Update config file name
ChocolateCharlie May 9, 2024
ad549a6
Remove SPARCED tutorial model
ChocolateCharlie May 9, 2024
4ba8534
Create blank tutorial model folder
ChocolateCharlie May 9, 2024
e4b0ecf
Remove unnecessary arguments
ChocolateCharlie May 9, 2024
79cddc6
Update default perturbation name in config files
ChocolateCharlie May 9, 2024
02d19c6
benchmarks directory added
May 10, 2024
1aa4726
benchmarks directory added
May 10, 2024
0196a13
benchmarks directory added
May 10, 2024
3eebd9f
Update arguments
ChocolateCharlie May 10, 2024
36c9d0c
Clarify yaml structure
ChocolateCharlie May 10, 2024
f37850b
Update version number
ChocolateCharlie May 10, 2024
ed9ed5d
Clarifiy arguments for compilation
ChocolateCharlie May 10, 2024
eb34038
Add PyYAML to requirements
ChocolateCharlie May 10, 2024
b6be2d6
Update arguments
ChocolateCharlie May 10, 2024
429a29a
Add paths handling utility file
ChocolateCharlie May 10, 2024
f068d8f
Update type hint of append_subfolder()
ChocolateCharlie May 10, 2024
3f60542
Fix typo in arguments
ChocolateCharlie May 10, 2024
0dbb530
Create launcher file for model compilation
ChocolateCharlie May 10, 2024
8a49946
Update main script to use compilation launcher
ChocolateCharlie May 10, 2024
31b8cf9
Update append_subfolder() error handling
ChocolateCharlie May 10, 2024
dd3931a
Update error handling in paths
ChocolateCharlie May 10, 2024
90023d7
Recompile SPARCED standard
ChocolateCharlie May 10, 2024
31dd6d4
Update create_model() to fit new arguments
ChocolateCharlie May 10, 2024
818336b
Move functions into utils and restructure a bit
ChocolateCharlie May 13, 2024
1763c77
Fix typo
ChocolateCharlie May 13, 2024
dbbb4fb
Update to integrate new functions
ChocolateCharlie May 13, 2024
5ee7aa2
Enhance arguments readability
ChocolateCharlie May 13, 2024
f0a50d0
Tidy compilation launcher
ChocolateCharlie May 13, 2024
936e09b
Update module name
ChocolateCharlie May 13, 2024
4011462
Update variable name
ChocolateCharlie May 13, 2024
46566ed
Update simulation scripts
ChocolateCharlie May 13, 2024
413312d
Re-write loading of initial conditions
ChocolateCharlie May 13, 2024
4c728e8
Add function to ensure validity of popsize
ChocolateCharlie May 13, 2024
6901bed
Remove compound and dose
ChocolateCharlie May 13, 2024
4f4c67f
Implement perturbations
ChocolateCharlie May 13, 2024
c9fea8e
Update main script
ChocolateCharlie May 13, 2024
337c210
Fix Path's import
ChocolateCharlie May 13, 2024
dcfbb85
Fix arguments mismatch
ChocolateCharlie May 13, 2024
6dbf2f5
Fix typo
ChocolateCharlie May 13, 2024
0e67cf1
Fix another typo
ChocolateCharlie May 13, 2024
22016d9
Fix input files loading
ChocolateCharlie May 13, 2024
ccf977a
Update SPARCED_standard sbml
ChocolateCharlie May 13, 2024
e642d01
[BROKEN] Fix some issues in simulation launcher
ChocolateCharlie May 13, 2024
1186ef4
Update documentation
ChocolateCharlie May 13, 2024
676b787
Fix SPARCED_standard's config file
ChocolateCharlie May 14, 2024
8799165
[FIXED] Working simulation pipeline
ChocolateCharlie May 14, 2024
59b0c72
Update documentation
ChocolateCharlie May 14, 2024
8a24ac9
Benchmark code for model to model analysis is seemingly working -JRH
May 15, 2024
311f74a
Built dynamic amici module finder to conform to user defined names
May 15, 2024
be866ac
Fix bug in population check
ChocolateCharlie May 15, 2024
1803ee8
Merge remote-tracking branch 'origin/master' into benchmarking
May 15, 2024
e36a241
updated benchmark pipeline; uses config.yaml to locate simulation files.
May 15, 2024
cefc3e7
updated benchmark pipeline; uses config.yaml to locate simulation files.
May 15, 2024
03215e7
Revised robustness of code to potential breakpoints
May 15, 2024
9461624
created script to run all benchmarks given a provided model path
May 16, 2024
7e4cf75
Downgrade swig version
May 17, 2024
3c4e8c4
Minor SBML changes
May 17, 2024
301903a
Add basic plotting script
ChocolateCharlie May 20, 2024
ff73619
Merge remote-tracking branch 'refs/remotes/origin/master'
ChocolateCharlie May 20, 2024
661cedf
Clean SPARCED_legacy
ChocolateCharlie May 22, 2024
3f498da
Add time for SPARCED_legacy control simulation
ChocolateCharlie May 22, 2024
a051d17
Clean SPARCED_standard
ChocolateCharlie May 22, 2024
9c481d8
Add README to control simulation of SPARCED_legacy
ChocolateCharlie May 22, 2024
1289ec3
Remove old IFNg model
ChocolateCharlie May 22, 2024
708cf57
Update & run SPARCED's interactive tutorial
ChocolateCharlie May 22, 2024
098f44b
Apply perturbations separately from loading initial conditions
ChocolateCharlie May 23, 2024
49a6e65
Add possibility to simulate incubation
ChocolateCharlie May 23, 2024
a1b4966
Add full incubation pipeline
ChocolateCharlie May 23, 2024
b06fdde
Updated LINCS-RPPA-Abundance benchmark to include all experimental da…
May 23, 2024
3384d18
Merge incubation pipeline into main
ChocolateCharlie May 23, 2024
0e3be65
Updated LINCS-RPPA-Abundance benchmark to include all experimental da…
May 23, 2024
4d0ad08
Merge remote-tracking branch 'origin/master' into benchmarking
May 23, 2024
476472d
updated dynamic module finder to noMPI benchmark evaluator.
May 24, 2024
ed0b660
Altered the direct reference for Species.txt in the RunSPARCED funtio…
May 24, 2024
5e4f716
needed to add paths of f_genereg and f_omics to both _preequilibrate …
May 24, 2024
f676cdd
LINCS-RPPA-Abundance/LINCS-RPPA-(a)bundance --> LINCS-RPPA-Abundance/…
May 24, 2024
83f6cba
file correction
May 24, 2024
5a32506
Modularized the benchmarking code to imporve operation and readability.
May 30, 2024
9393e87
Removed unnecessary print statement
May 30, 2024
1a61261
Tried adding in a progress bar, work in progress
JonahRileyHuggins May 31, 2024
4a818fa
Update model-benchmark-validation.py
JonahRileyHuggins May 31, 2024
5c94308
fixed deadlock issues related to results passing
Jun 3, 2024
ee8ca13
added 0-timepoint experimental data to benchmark
Jun 5, 2024
dfbf9c1
Updated RPPA benchmark
JonahRileyHuggins Jun 6, 2024
9adeb2c
Updated Benchmark Analysis Notebook
JonahRileyHuggins Jun 24, 2024
56a31e1
updates to model validation script
JonahRileyHuggins Jun 24, 2024
45bc542
Update utils.py
JonahRileyHuggins Jun 26, 2024
681fc92
Code Cleaning Friday ;)
JonahRileyHuggins Jun 28, 2024
b047386
Update model-benchmark-validation.py
JonahRileyHuggins Jul 1, 2024
5340492
Code-cleaning Friday
JonahRileyHuggins Jul 5, 2024
b59aedc
Fixing cell cycle benchmark
JonahRileyHuggins Jul 12, 2024
e09616e
Update utils.py
JonahRileyHuggins Jul 15, 2024
e40a11a
issues with transcription value assignment never fixed
JonahRileyHuggins Jul 15, 2024
ef0082a
added benchmark generator to the benchmark untils tool suite
JonahRileyHuggins Jul 18, 2024
0144706
Update sparced_simulation.py
JonahRileyHuggins Jul 19, 2024
8dadda9
fixed transcription setting changes in benchmark, solved cell cycle b…
Jul 19, 2024
1c3a7bf
fixed transcription setting changes in benchmark, solved cell cycle b…
Jul 19, 2024
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11 changes: 0 additions & 11 deletions .dockerignore

This file was deleted.

14 changes: 14 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
@@ -1,3 +1,17 @@
# Python files
*.py[cod]
__pycache__/

# Simulation results except the README in default folder and some results for
# default control simulations
SPARCED/results/*
!SPARCED/results/New-Simulation
!SPARCED/results/Control
SPARCED/results/New-Simulation/*
!SPARCED/results/New-Simulation/README.md
SPARCED/models/SPARCED_standard/results
benchmarks/test_benchmark

old*
*.ipynb_check*
.nextflow*
Expand Down
4 changes: 0 additions & 4 deletions .gitmodules

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1,442 changes: 0 additions & 1,442 deletions Demo/GrowthStim_G_demo.txt

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1,442 changes: 0 additions & 1,442 deletions Demo/GrowthStim_S_demo.txt

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130 changes: 0 additions & 130 deletions Demo/Initializer.txt

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9 changes: 0 additions & 9 deletions Demo/README.md

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25 changes: 0 additions & 25 deletions Demo/Readme.md

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