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Update app branch with main #31

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Aug 18, 2024
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17d9698
Create codecov.yml
kstone40 Aug 7, 2024
43f1c72
Update codecov.yml
kstone40 Aug 7, 2024
e44e4b1
Update codecov.yml
kstone40 Aug 7, 2024
df3ac80
Update codecov.yml
kstone40 Aug 7, 2024
5325066
Update pytest.ini
kstone40 Aug 7, 2024
8503a64
Update codecov.yml
kstone40 Aug 7, 2024
0ccf743
Update codecov.yml
kstone40 Aug 7, 2024
edeef39
Merge pull request #1 from kstone40/KS_dev
kstone40 Aug 7, 2024
729e442
Update codecov.yml
kstone40 Aug 7, 2024
3c9e198
Add __init__ to tests
kstone40 Aug 7, 2024
637dcfb
Update codecov.yml
kstone40 Aug 7, 2024
1adf47b
Added Github actions CI
kstone40 Aug 7, 2024
3f73526
Added codecov to readme
kstone40 Aug 7, 2024
bb28290
Merge branch 'main' of https://github.com/MSDLLCpapers/obsidian
kstone40 Aug 7, 2024
d6bc428
Updated first demo notebook
kstone40 Aug 7, 2024
6a3c80d
Removed app from coveragerc
kstone40 Aug 7, 2024
1e93db8
Merge pull request #8 from MSDLLCpapers/main
kstone40 Aug 7, 2024
a2a6267
Fixed apidocs templates for config-only modules
kstone40 Aug 7, 2024
491b1ef
Updated SOO demo with latest API and more dataviz
kstone40 Aug 7, 2024
0714b4a
Removal of unused sphinx extensions and settings, reordering TOC
kstone40 Aug 7, 2024
2baaec3
Standardizatino of __init__ files
kstone40 Aug 7, 2024
22bae69
Standardization of __init__ files
kstone40 Aug 7, 2024
5a2ff90
Updating botorch aq funcs for documentation
kstone40 Aug 7, 2024
6488efc
Wiki update
kstone40 Aug 7, 2024
2365e10
Patch update to documentation for release and testing
kstone40 Aug 7, 2024
9b0a4ca
Standardized import and module naming conventions and order
kstone40 Aug 7, 2024
0a84e89
Bump version
kstone40 Aug 7, 2024
c573cca
Merge pull request #10 from MSDLLCpapers/release_docs
kstone40 Aug 7, 2024
31ce4d7
Update pyproject metadata
kstone40 Aug 9, 2024
258991c
Renamed EI/PI inflate hyper
kstone40 Aug 9, 2024
7362f58
Improved docstrings for optimizer and suggest
kstone40 Aug 9, 2024
7654ff0
Renamed EI/PI inflate hyper
kstone40 Aug 9, 2024
d4a53a7
Improved docstring for surrogate options
kstone40 Aug 9, 2024
d1ae587
Improvements to docstrings, especially printing of default values
kstone40 Aug 9, 2024
4ebea5d
Bump verison
kstone40 Aug 9, 2024
a43aaa9
Merge pull request #12 from MSDLLCpapers/main
kstone40 Aug 9, 2024
bd0e7d7
Merge pull request #11 from MSDLLCpapers/release_docs
kstone40 Aug 9, 2024
7838b2a
Fixed unclosed string in pyproject authors
kstone40 Aug 9, 2024
bae59b7
Merge branch 'release_docs' of https://github.com/MSDLLCpapers/obsidi…
kstone40 Aug 9, 2024
689f9b3
Added favicon, logo, and Github/pypi links
kstone40 Aug 9, 2024
23bcde7
Merge pull request #13 from MSDLLCpapers/release_docs
kstone40 Aug 9, 2024
3ab49f0
Added default_MOO and default_SOO saves for testing
kstone40 Aug 9, 2024
59ecb34
Removed observational param from default X_space for testing
kstone40 Aug 9, 2024
b631f72
Fixed and improved campaign analysis
kstone40 Aug 9, 2024
9a0e839
Merge pull request #14 from MSDLLCpapers/testing
kstone40 Aug 9, 2024
fa854a2
Merge pull request #15 from MSDLLCpapers/main
kstone40 Aug 9, 2024
d072621
Fixed surface_plot bug when only 2 params are present
kstone40 Aug 9, 2024
45e3a7f
Bump version
kstone40 Aug 9, 2024
4eb8837
Update 2_Analysis_and_Visualization.md
xuyuting Aug 12, 2024
c35c5e5
Merge pull request #16 from MSDLLCpapers/main
kstone40 Aug 13, 2024
c2c564a
Create documentation.yml
kstone40 Aug 13, 2024
9960e8a
Fixed branch typo in documentation.yml
kstone40 Aug 13, 2024
a3c9e43
Deprecated readthedocs for GH pages
kstone40 Aug 13, 2024
a993673
Merge branch 'main' of https://github.com/MSDLLCpapers/obsidian
kstone40 Aug 13, 2024
ac11cb0
Merge pull request #17 from MSDLLCpapers/main
kstone40 Aug 13, 2024
24f2058
Fix proper importing of subpackages
kstone40 Aug 13, 2024
071428f
Updated links to GH pages
kstone40 Aug 13, 2024
8b4c1ec
Fixed SHAP explain and visualization
kstone40 Aug 13, 2024
0ac92ca
Removed Explainer tesitng from optimizer tests, moved to Campaign
kstone40 Aug 13, 2024
2d96fa4
Improved branding documentation
kstone40 Aug 13, 2024
0bb94c2
Merge pull request #18 from MSDLLCpapers/testing
kstone40 Aug 13, 2024
859dc5c
Updated logo to SVG
kstone40 Aug 13, 2024
4e43066
Merge pull request #19 from MSDLLCpapers/testing
kstone40 Aug 13, 2024
1bf28ba
Fix dark-mode logo for pydata theme
kstone40 Aug 13, 2024
b37caa1
Added dark mode logo
kstone40 Aug 13, 2024
a35ba74
Update 2_Analysis_and_Visualization.md
xuyuting Aug 13, 2024
b628fc8
Improved campaign progress analysis and visualization
kstone40 Aug 13, 2024
bad05c9
Fixed campaign.analysis and supporting plots
kstone40 Aug 13, 2024
100d8fc
Fixed campaign.analysis and supporting plots
kstone40 Aug 13, 2024
8c2270f
Merge pull request #20 from MSDLLCpapers/main
kstone40 Aug 13, 2024
8895941
Testing and improvements for DNN surrogate
kstone40 Aug 13, 2024
95f0aff
Merge pull request #21 from MSDLLCpapers/testing
kstone40 Aug 13, 2024
4d9541a
update wiki in progress...
xuyuting Aug 13, 2024
aeb43ae
Improved testing coverage on obsidian.parameters
kstone40 Aug 13, 2024
c44f725
Imprpoved obsidian.campaign code coverage
kstone40 Aug 13, 2024
00f3d2b
Bug fix for inverse transform of minimized targets
kstone40 Aug 14, 2024
5618593
Major improvements to testing design and coverage
kstone40 Aug 14, 2024
64f4869
Bump version
kstone40 Aug 14, 2024
314d155
Merge pull request #22 from MSDLLCpapers/testing
kstone40 Aug 14, 2024
b1c0202
Merge pull request #23 from MSDLLCpapers/main
xuyuting Aug 14, 2024
574702d
finish wiki/3_Data.md
xuyuting Aug 14, 2024
06c4e1f
Merge pull request #24 from MSDLLCpapers/release_docs
xuyuting Aug 14, 2024
6f2e883
fix the demo ipynb files and remove outputs to reduce file sizes. Out…
xuyuting Aug 14, 2024
033b461
Improved reactivity of readme to light/dark theme
kstone40 Aug 15, 2024
d5401e3
Upgraded settings for parity_plot
kstone40 Aug 15, 2024
cee5d62
Fixed hoverdata for non-numeric params
kstone40 Aug 15, 2024
bfe94d1
enable auto adjust table width for the markdown files in docs/wiki
xuyuting Aug 15, 2024
94b2b03
template of surrogate model and acquisition function user guide, to b…
xuyuting Aug 15, 2024
8ac2bbc
Completed first two tutorial notebooks and HTML
kstone40 Aug 15, 2024
c162df3
Bug fix for optim_progress with n_response
kstone40 Aug 15, 2024
5132d3e
Added a third demo, removed constant_input demo for now
kstone40 Aug 15, 2024
a744522
Deleted cell outputs for demos
kstone40 Aug 15, 2024
8145b8f
Merge pull request #26 from MSDLLCpapers/release_docs
kstone40 Aug 15, 2024
8dd3ca5
Move JS code to end of readme under collapsible
kstone40 Aug 15, 2024
e0699cb
bugfix: change the SurrogateBoTorch class instance attribute self.sco…
xuyuting Aug 15, 2024
ea6ae06
finish revising docs/wiki/4_SurrogateModel.md to make sure all exampl…
xuyuting Aug 15, 2024
478fb34
Merge pull request #27 from MSDLLCpapers/main
xuyuting Aug 15, 2024
35c781a
Merge pull request #28 from MSDLLCpapers/release_docs
xuyuting Aug 15, 2024
bbb447f
Update botorch.py: revise attribute score to r2_score to avoid confli…
xuyuting Aug 15, 2024
8acc99a
Update bayesian.py: revise 'score' attribute in surrogate to 'r2_scor…
xuyuting Aug 15, 2024
4edb917
Update optimize.py: revise 'score' attribute in surrogate to 'r2_scor…
xuyuting Aug 15, 2024
325a30d
Merge pull request #29 from MSDLLCpapers/bugfix
xuyuting Aug 15, 2024
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3 changes: 2 additions & 1 deletion .coveragerc
Original file line number Diff line number Diff line change
Expand Up @@ -3,4 +3,5 @@ omit =
obsidian/dash/*
obsidian/tests/*
obsidian/experiment/benchmark/*
obsidian/plotting/branding.py
obsidian/plotting/branding.py
app.py
15 changes: 9 additions & 6 deletions .flake8
Original file line number Diff line number Diff line change
@@ -1,21 +1,24 @@
[flake8]

# VScode adds blank whitespaces
extend-ignore = W293
# More manageable for desktop editing
max-line-length = 140
per-file-ignores =

per-file-ignores =
# Imported but unused / Unable to detect names
__init__.py: F401, F403
obsidian/dash/*: F401, F403

# Often creating variables but not accessing them in testing
obsidian/tests/*: F841
# Often importing and creating unaccessed objects during testing
obsidian/tests/*: F401, F841

# No good way around comparing types for recursive state-dict comparison
obsidian/tests/utils.py: E721

exclude =
projects/
demo/
logs/
dev/
source/
docs/
build/
docs/
21 changes: 21 additions & 0 deletions .github/workflows/codecov.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,21 @@
name: CI

on: [push, pull_request]

jobs:
build:
runs-on: ubuntu-latest
name: Pytest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: '3.10'
- name: Install requirements
run: pip install obsidian-apo[dev]
- name: Run tests and collect coverage
run: pytest --cov=.
- name: Upload coverage reports to Codecov with GitHub Action
uses: codecov/[email protected]
env:
CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
27 changes: 27 additions & 0 deletions .github/workflows/documentation.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
name: documentation

on: [push, pull_request, workflow_dispatch]

permissions:
contents: write

jobs:
docs:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- name: Install dependencies
run: |
pip install obsidian-apo[docs]
- name: Sphinx build
run: |
sphinx-build docs _build
- name: Deploy to GitHub Pages
uses: peaceiris/actions-gh-pages@v3
if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/main' }}
with:
publish_branch: gh-pages
github_token: ${{ secrets.GITHUB_TOKEN }}
publish_dir: _build/
force_orphan: true
3 changes: 0 additions & 3 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -85,9 +85,6 @@ instance/
# Scrapy stuff:
.scrapy

# Sphinx documentation
docs/_build/

# PyBuilder
.pybuilder/
target/
Expand Down
37 changes: 0 additions & 37 deletions .readthedocs.yaml

This file was deleted.

47 changes: 47 additions & 0 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
@@ -1,5 +1,52 @@
# Changelog

## [0.8.0]
### Added
- Major improvements to testing and numerous small bug fixes to improve code robustness
- Code coverage > 90%
- New method for asserting equivalence of state_dicts during serialization

### Modified
- Objective PyTests separated
- Constraint PyTests separated

## [0.7.13]
### Added
- Campaign.Explainer now added to PyTests
- Docstrings and typing to Explainer methods
- Campaign.out property to dynamically capture measured responses "y" or objectives as appropriate
- Campaign.evaluate method to map optimizer.evaluate method
- DNN to PyTests

### Modified
- Fixed SHAP explainer analysis and visualization functions
- Changed SHAP visualization colors to use obsidian branding
- Moved sensitivity method from campaign.analysis to campaign.explainer
- Moved Explainer testing from optimizer pytests to campaign pytests
- Generalized plotting function MOO_results and renamed optim_progress
- Campaign analysis and plotting methods fixed for
- Greatly increased the number of samples used for DNNPosterior, increasing the stability of posterior predictions

### Removed
- Removed code chunks regarding unused optional inputs to PDP ICE function imported from SHAP GitHub

## [0.7.12]
### Added
- More informative docstrings for optimizer.bayesian, optimizer.predict, to explain choices of surrogate models and aq_funcs

### Modified
- Renamed aq_func hyperparmeter "Xi_f" to "inflate"
- Moved default aq_func choices for single/multi into aq_defaults of acquisition.config
- Fixed and improved campaign analysis methods

## [0.7.11]
### Added
- Documentation improvements

### Modified
- Naming conventions for modules (config, utils, base)
- Import order convention for modules

## [0.7.10]
### Added
- First (working) release on PyPI
Expand Down
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