reactorcheck 0.2.0__tar.gz

reactorcheck-0.2.0/.github/workflows/ci.yml

@@ -0,0 +1,72 @@
+name: CI
+
+on:
+  push:
+    branches: [main]
+  pull_request:
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  quality:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+          cache: pip
+      - run: python -m pip install --upgrade pip
+      - run: python -m pip install -e ".[dev]"
+      - run: ruff check .
+      - run: mypy src
+
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.10", "3.11", "3.12", "3.13"]
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+          cache: pip
+      - run: python -m pip install --upgrade pip
+      - run: python -m pip install -e ".[dev]"
+      - run: pytest
+      - name: CLI smoke
+        run: >-
+          reactorcheck analyze examples/synthetic_reactor.csv
+          --config examples/synthetic_config.json
+          --output /tmp/reactorcheck.xlsx
+          --plot /tmp/reactorcheck.png
+
+  package-and-gui:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+          cache: pip
+      - run: sudo apt-get update && sudo apt-get install -y python3-tk xvfb
+      - run: python -m pip install --upgrade pip build
+      - run: python -m build
+      - run: python -m pip install dist/*.whl
+      - run: reactorcheck --version
+      - name: Installed-package analysis smoke
+        working-directory: /tmp
+        run: >-
+          reactorcheck analyze "$GITHUB_WORKSPACE/examples/synthetic_reactor.csv"
+          --config "$GITHUB_WORKSPACE/examples/synthetic_config.json"
+          --output /tmp/installed.xlsx
+      - name: GUI widget/backend wiring smoke
+        run: >-
+          xvfb-run -a python tests/gui_widget_smoke.py
+          examples/synthetic_composition.csv
+          examples/synthetic_composition_config.json
+          /tmp/gui-wired.xlsx

reactorcheck-0.2.0/.github/workflows/release.yml

@@ -0,0 +1,64 @@
+name: Release package
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  build:
+    if: github.event.release.prerelease == false
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+          cache: pip
+      - run: sudo apt-get update && sudo apt-get install -y python3-tk xvfb
+      - run: python -m pip install --upgrade pip build twine
+      - run: python -m build
+      - run: twine check dist/*
+      - name: Clean wheel install
+        run: |
+          python -m venv /tmp/reactorcheck-release-venv
+          /tmp/reactorcheck-release-venv/bin/python -m pip install dist/*.whl
+          /tmp/reactorcheck-release-venv/bin/python -m pip check
+      - name: Installed import, CLI, and example smoke
+        env:
+          RELEASE_TAG: ${{ github.event.release.tag_name }}
+        run: |
+          /tmp/reactorcheck-release-venv/bin/python -c "import os, reactorcheck; expected=os.environ['RELEASE_TAG'].removeprefix('v'); assert reactorcheck.__version__ == expected, (reactorcheck.__version__, expected)"
+          /tmp/reactorcheck-release-venv/bin/reactorcheck --help
+          /tmp/reactorcheck-release-venv/bin/reactorcheck analyze \
+            examples/synthetic_composition.csv \
+            --config examples/synthetic_composition_config.json \
+            --output /tmp/reactorcheck-release-example.xlsx
+      - name: Installed GUI wiring smoke
+        run: |
+          xvfb-run -a /tmp/reactorcheck-release-venv/bin/python \
+            tests/gui_widget_smoke.py \
+            examples/synthetic_composition.csv \
+            examples/synthetic_composition_config.json \
+            /tmp/reactorcheck-release-gui.xlsx
+      - uses: actions/upload-artifact@v4
+        with:
+          name: python-package-distributions
+          path: dist/
+          if-no-files-found: error
+
+  publish:
+    needs: build
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/reactorcheck
+    permissions:
+      id-token: write
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: python-package-distributions
+          path: dist/
+      - uses: pypa/gh-action-pypi-publish@release/v1

reactorcheck-0.2.0/.gitignore

@@ -0,0 +1,15 @@
+__pycache__/
+*.py[cod]
+*.egg-info/
+.coverage
+.mypy_cache/
+.pytest_cache/
+.ruff_cache/
+.venv/
+build/
+dist/
+htmlcov/
+*.xlsx
+!examples/synthetic_composition.xlsx
+*.png
+!docs/assets/*.png

reactorcheck-0.2.0/CHANGELOG.md

@@ -0,0 +1,27 @@
+# Changelog
+
+All notable changes follow [Keep a Changelog](https://keepachangelog.com/) and
+versions follow semantic versioning.
+
+## [0.2.0] - Unreleased
+
+### Added
+
+- Explicit internal-standard reconstruction from mole fraction, percent, or ppm
+  composition channels with hand-calculated scientific regressions.
+- Independent raw/normalized treatment and wet/dry water-basis settings.
+- GUI controls, CLI/config support, composition QC, and full reconstruction
+  provenance for the mole-fraction workflow.
+- PyPI Trusted Publishing release workflow preparation; no publication has been
+  performed.
+
+## [0.1.0] - 2026-08-23
+
+### Added
+
+- CSV/XLSX mapping, explicit species formulas, and Pint-backed unit validation.
+- Conversion, two selectivity bases, yield consistency, element/mass recovery,
+  product rate, STY, GHSV, and WHSV.
+- Multi-variable steady-state candidates, manual override, structured QC,
+  provenance-aware Excel/CSV export, figures, CLI, and connected Tk GUI.
+- Hand-calculated scientific regressions and independent CI/package smoke checks.

reactorcheck-0.2.0/CITATION.cff

@@ -0,0 +1,10 @@
+cff-version: 1.2.0
+message: "If you use ReactorCheck, please cite this software."
+title: "ReactorCheck"
+type: software
+version: 0.2.0
+license: MIT
+repository-code: "https://github.com/hdkim99/ReactorCheck"
+authors:
+  - family-names: "Kim"
+    given-names: "Hyun Dong"

reactorcheck-0.2.0/CONTRIBUTING.md

@@ -0,0 +1,16 @@
+# Contributing
+
+Install `.[dev]`, create a focused branch, and run `ruff check .`, `mypy src`,
+`pytest`, and `python -m build` before opening a pull request. Keep scientific
+equations in the core, never in GUI callbacks. New equations require a definition,
+units, assumptions, a hand-calculated or synthetic regression case, and physical
+edge cases. Do not weaken assertions to conceal a scientific disagreement; record
+whether the cause is implementation, test, definition, unit, model, or environment.
+
+Use small Conventional Commit-style changes such as `feat:`, `fix:`, `test:`, and
+`docs:`. Synthetic data must be redistributable. Never commit private experimental
+data, credentials, or personally identifying metadata.
+
+After changing the public composition example, run
+`python scripts/generate_example_assets.py` and inspect both PNG files before
+committing the regenerated XLSX/visual assets.

reactorcheck-0.2.0/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 Hyun Dong Kim
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

reactorcheck-0.2.0/PKG-INFO

@@ -0,0 +1,195 @@
+Metadata-Version: 2.5
+Name: reactorcheck
+Version: 0.2.0
+Summary: Unit-aware catalytic reactor analysis from compositions or measured species flows.
+Project-URL: Homepage, https://github.com/hdkim99/ReactorCheck
+Project-URL: Repository, https://github.com/hdkim99/ReactorCheck
+Project-URL: Issues, https://github.com/hdkim99/ReactorCheck/issues
+Project-URL: Documentation, https://github.com/hdkim99/ReactorCheck#readme
+Author: Hyun Dong Kim
+License: MIT License
+        
+        Copyright (c) 2026 Hyun Dong Kim
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy
+        of this software and associated documentation files (the "Software"), to deal
+        in the Software without restriction, including without limitation the rights
+        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+        copies of the Software, and to permit persons to whom the Software is
+        furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all
+        copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+        SOFTWARE.
+License-File: LICENSE
+Keywords: catalysis,chemical-engineering,internal-standard,mole-fraction,reactor,scientific-software
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Typing :: Typed
+Requires-Python: >=3.10
+Requires-Dist: matplotlib>=3.7
+Requires-Dist: numpy>=1.24
+Requires-Dist: openpyxl>=3.1
+Requires-Dist: pandas>=2.0
+Requires-Dist: pint>=0.23
+Provides-Extra: dev
+Requires-Dist: build>=1.2; extra == 'dev'
+Requires-Dist: mypy>=1.10; extra == 'dev'
+Requires-Dist: pandas-stubs>=2.0; extra == 'dev'
+Requires-Dist: pytest-cov>=5.0; extra == 'dev'
+Requires-Dist: pytest>=8.0; extra == 'dev'
+Requires-Dist: ruff>=0.5; extra == 'dev'
+Requires-Dist: twine>=5.1; extra == 'dev'
+Requires-Dist: types-openpyxl>=3.1; extra == 'dev'
+Description-Content-Type: text/markdown
+
+# ReactorCheck
+
+**Turn reactor compositions or measured species flows into auditable catalytic metrics and QC.**
+
+[![CI](https://github.com/hdkim99/ReactorCheck/actions/workflows/ci.yml/badge.svg)](https://github.com/hdkim99/ReactorCheck/actions/workflows/ci.yml)
+[![Python 3.10+](https://img.shields.io/badge/python-3.10%2B-blue.svg)](https://www.python.org/)
+[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](LICENSE)
+
+![ReactorCheck internal-standard composition analysis](https://raw.githubusercontent.com/hdkim99/ReactorCheck/main/docs/assets/composition-result.png)
+
+ReactorCheck reads CSV/XLSX reactor data, reconstructs outlet molar flows from
+an explicitly confirmed internal standard or accepts direct measured flows, and
+runs both paths through one unit-aware scientific core. Results include reaction
+metrics, material closure, steady-state candidates, structured QC, calculation
+settings, and source provenance.
+
+| Input | Explicit method | Verified output |
+|---|---|---|
+| CO/H2/CH3OH/N2 dry mole % | `F_out,i = y_i/y_N2 × F_N2,feed` | CO conversion 0.500 |
+| N2 feed = 1 mol/h | N2 declared nonreactive by the user | CH3OH C-selectivity 1.000 |
+| Feed CO/H2 = 1/2 mol/h | normalized dry composition | C/H/O balance 100% |
+| Raw mapped sum | tolerance-based QC, never silently hidden | settings + provenance workbook |
+
+## Install
+
+Python 3.10 or newer is required. Tk is needed only for the desktop GUI.
+PyPI publication is prepared but has not been performed; install the current
+public source directly:
+
+```bash
+python -m pip install "git+https://github.com/hdkim99/ReactorCheck.git"
+```
+
+## 30-second composition quickstart
+
+```bash
+git clone https://github.com/hdkim99/ReactorCheck.git
+cd ReactorCheck
+python -m pip install -e .
+reactorcheck analyze examples/synthetic_composition.csv \
+  --config examples/synthetic_composition_config.json \
+  --output reactorcheck-composition.xlsx \
+  --plot reactorcheck-composition.png
+reactorcheck-gui
+```
+
+The synthetic CO hydrogenation example is available as both
+[`CSV`](examples/synthetic_composition.csv) and
+[`XLSX`](examples/synthetic_composition.xlsx). Its hand calculation reconstructs
+CO/H2/CH3OH/N2 outlet flows of 0.5/1.0/0.5/1.0 mol/h.
+
+The backward-compatible direct-flow example remains available:
+
+```bash
+reactorcheck analyze examples/synthetic_reactor.csv \
+  --config examples/synthetic_config.json \
+  --output reactorcheck-direct.xlsx
+```
+
+## Supported scope in 0.2.0
+
+| Capability | Status | Notes |
+|---|---|---|
+| CSV and XLSX input | Supported | One table/first sheet per analysis |
+| Editable column/species mapping | Supported | JSON, CLI suggestions, and GUI |
+| Direct molar/standard-volume flows | Supported | Explicit ideal-gas standard T/P |
+| Mole fraction + internal standard | Supported | `fraction`, `%`/`mol%`, `ppm`/`ppmv` |
+| Raw vs normalized treatment | Supported | Raw and used fractions are both retained |
+| Wet/dry water basis | Supported | Independent from normalization; H2O rules are explicit |
+| Conversion, molar/carbon selectivity, yield | Supported | One reference reactant basis |
+| Element/measured-mass recovery | Supported | Derived from explicit formulas |
+| Rate, mass STY, GHSV, WHSV | Supported | Definitions and units are explicit |
+| Multi-variable steady state + override | Supported | Candidate detection, not physical proof |
+| QC, plot, Excel/CSV export | Supported | Settings and provenance included |
+| Multi-reactant conversion/selectivity basis | Planned | No implicit combined denominator in 0.2 |
+
+## Scientific safeguards
+
+ReactorCheck never chooses an internal standard or infers that it is inert. A
+composition configuration must name the standard, provide its feed flow, set an
+actual JSON boolean confirmation, and record a written assumption. Missing,
+zero, negative, or non-finite standard fractions stop reconstruction. Wet/dry
+water basis and raw/normalized treatment are independent settings; the ambiguous
+single `composition.basis` key is rejected rather than guessed.
+
+Raw composition sums are always retained and checked against a configured
+tolerance. Normalization does not change the internal-standard ratio, a property
+covered by scientific regression tests. See
+[`docs/scientific-definitions.md`](docs/scientific-definitions.md) and the complete
+[`composition configuration`](examples/synthetic_composition_config.json).
+
+## Outputs
+
+Excel export contains `summary`, `processed`, `qc`, `settings`, and `provenance`
+sheets. Composition analyses preserve raw/used mole fractions, sums, source
+columns/units, inlet sources, reference reactant, water basis, normalization,
+internal-standard feed, reconstruction equation, and the user's assumption text.
+
+## Limitations
+
+- Version 0.2 uses one configured reference reactant; multi-reactant aggregate
+  bases and stoichiometric selectivity coefficients are planned, not inferred.
+- Internal-standard reconstruction assumes `F_std,out = F_std,in` exactly as the
+  user declares; ReactorCheck cannot prove nonreactivity from composition data.
+- Dry-basis data cannot reconstruct water flow. H2O must not be mapped as an
+  outlet composition on a dry basis.
+- Element and measured-mass closure cover mapped species only.
+- Standard-volume conversion uses the ideal-gas equation at explicit T/P.
+- The steady-state detector identifies statistical candidates only.
+
+## Related tools
+
+These are independent repositories; interoperability is planned through public
+tabular/JSON schemas rather than shared private code.
+
+- [Ordifile](https://github.com/hdkim99/ordifile) — instrument-data standardization
+- [ReactorCheck](https://github.com/hdkim99/ReactorCheck) — this reactor-analysis tool
+- [TPxLab](https://github.com/hdkim99/TPxLab) — temperature-programmed analysis
+- [OperandoMerge](https://github.com/hdkim99/OperandoMerge) — heterogeneous timeline alignment
+
+## Development
+
+```bash
+python -m pip install -e ".[dev]"
+ruff format --check .
+ruff check .
+mypy src
+pytest
+python -m build
+twine check dist/*
+```
+
+Synthetic example data are MIT-licensed with the project. See
+[CONTRIBUTING.md](CONTRIBUTING.md) and [CITATION.cff](CITATION.cff).
+The 1280×640 [`social-preview.png`](docs/assets/social-preview.png) is the current
+repository social-preview candidate and is generated from the same real example.

reactorcheck-0.2.0/README.md

@@ -0,0 +1,136 @@
+# ReactorCheck
+
+**Turn reactor compositions or measured species flows into auditable catalytic metrics and QC.**
+
+[![CI](https://github.com/hdkim99/ReactorCheck/actions/workflows/ci.yml/badge.svg)](https://github.com/hdkim99/ReactorCheck/actions/workflows/ci.yml)
+[![Python 3.10+](https://img.shields.io/badge/python-3.10%2B-blue.svg)](https://www.python.org/)
+[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](LICENSE)
+
+![ReactorCheck internal-standard composition analysis](https://raw.githubusercontent.com/hdkim99/ReactorCheck/main/docs/assets/composition-result.png)
+
+ReactorCheck reads CSV/XLSX reactor data, reconstructs outlet molar flows from
+an explicitly confirmed internal standard or accepts direct measured flows, and
+runs both paths through one unit-aware scientific core. Results include reaction
+metrics, material closure, steady-state candidates, structured QC, calculation
+settings, and source provenance.
+
+| Input | Explicit method | Verified output |
+|---|---|---|
+| CO/H2/CH3OH/N2 dry mole % | `F_out,i = y_i/y_N2 × F_N2,feed` | CO conversion 0.500 |
+| N2 feed = 1 mol/h | N2 declared nonreactive by the user | CH3OH C-selectivity 1.000 |
+| Feed CO/H2 = 1/2 mol/h | normalized dry composition | C/H/O balance 100% |
+| Raw mapped sum | tolerance-based QC, never silently hidden | settings + provenance workbook |
+
+## Install
+
+Python 3.10 or newer is required. Tk is needed only for the desktop GUI.
+PyPI publication is prepared but has not been performed; install the current
+public source directly:
+
+```bash
+python -m pip install "git+https://github.com/hdkim99/ReactorCheck.git"
+```
+
+## 30-second composition quickstart
+
+```bash
+git clone https://github.com/hdkim99/ReactorCheck.git
+cd ReactorCheck
+python -m pip install -e .
+reactorcheck analyze examples/synthetic_composition.csv \
+  --config examples/synthetic_composition_config.json \
+  --output reactorcheck-composition.xlsx \
+  --plot reactorcheck-composition.png
+reactorcheck-gui
+```
+
+The synthetic CO hydrogenation example is available as both
+[`CSV`](examples/synthetic_composition.csv) and
+[`XLSX`](examples/synthetic_composition.xlsx). Its hand calculation reconstructs
+CO/H2/CH3OH/N2 outlet flows of 0.5/1.0/0.5/1.0 mol/h.
+
+The backward-compatible direct-flow example remains available:
+
+```bash
+reactorcheck analyze examples/synthetic_reactor.csv \
+  --config examples/synthetic_config.json \
+  --output reactorcheck-direct.xlsx
+```
+
+## Supported scope in 0.2.0
+
+| Capability | Status | Notes |
+|---|---|---|
+| CSV and XLSX input | Supported | One table/first sheet per analysis |
+| Editable column/species mapping | Supported | JSON, CLI suggestions, and GUI |
+| Direct molar/standard-volume flows | Supported | Explicit ideal-gas standard T/P |
+| Mole fraction + internal standard | Supported | `fraction`, `%`/`mol%`, `ppm`/`ppmv` |
+| Raw vs normalized treatment | Supported | Raw and used fractions are both retained |
+| Wet/dry water basis | Supported | Independent from normalization; H2O rules are explicit |
+| Conversion, molar/carbon selectivity, yield | Supported | One reference reactant basis |
+| Element/measured-mass recovery | Supported | Derived from explicit formulas |
+| Rate, mass STY, GHSV, WHSV | Supported | Definitions and units are explicit |
+| Multi-variable steady state + override | Supported | Candidate detection, not physical proof |
+| QC, plot, Excel/CSV export | Supported | Settings and provenance included |
+| Multi-reactant conversion/selectivity basis | Planned | No implicit combined denominator in 0.2 |
+
+## Scientific safeguards
+
+ReactorCheck never chooses an internal standard or infers that it is inert. A
+composition configuration must name the standard, provide its feed flow, set an
+actual JSON boolean confirmation, and record a written assumption. Missing,
+zero, negative, or non-finite standard fractions stop reconstruction. Wet/dry
+water basis and raw/normalized treatment are independent settings; the ambiguous
+single `composition.basis` key is rejected rather than guessed.
+
+Raw composition sums are always retained and checked against a configured
+tolerance. Normalization does not change the internal-standard ratio, a property
+covered by scientific regression tests. See
+[`docs/scientific-definitions.md`](docs/scientific-definitions.md) and the complete
+[`composition configuration`](examples/synthetic_composition_config.json).
+
+## Outputs
+
+Excel export contains `summary`, `processed`, `qc`, `settings`, and `provenance`
+sheets. Composition analyses preserve raw/used mole fractions, sums, source
+columns/units, inlet sources, reference reactant, water basis, normalization,
+internal-standard feed, reconstruction equation, and the user's assumption text.
+
+## Limitations
+
+- Version 0.2 uses one configured reference reactant; multi-reactant aggregate
+  bases and stoichiometric selectivity coefficients are planned, not inferred.
+- Internal-standard reconstruction assumes `F_std,out = F_std,in` exactly as the
+  user declares; ReactorCheck cannot prove nonreactivity from composition data.
+- Dry-basis data cannot reconstruct water flow. H2O must not be mapped as an
+  outlet composition on a dry basis.
+- Element and measured-mass closure cover mapped species only.
+- Standard-volume conversion uses the ideal-gas equation at explicit T/P.
+- The steady-state detector identifies statistical candidates only.
+
+## Related tools
+
+These are independent repositories; interoperability is planned through public
+tabular/JSON schemas rather than shared private code.
+
+- [Ordifile](https://github.com/hdkim99/ordifile) — instrument-data standardization
+- [ReactorCheck](https://github.com/hdkim99/ReactorCheck) — this reactor-analysis tool
+- [TPxLab](https://github.com/hdkim99/TPxLab) — temperature-programmed analysis
+- [OperandoMerge](https://github.com/hdkim99/OperandoMerge) — heterogeneous timeline alignment
+
+## Development
+
+```bash
+python -m pip install -e ".[dev]"
+ruff format --check .
+ruff check .
+mypy src
+pytest
+python -m build
+twine check dist/*
+```
+
+Synthetic example data are MIT-licensed with the project. See
+[CONTRIBUTING.md](CONTRIBUTING.md) and [CITATION.cff](CITATION.cff).
+The 1280×640 [`social-preview.png`](docs/assets/social-preview.png) is the current
+repository social-preview candidate and is generated from the same real example.

reactorcheck-0.2.0/docs/dependency-licenses.md

@@ -0,0 +1,22 @@
+# Dependency and license review
+
+ReactorCheck uses MIT, BSD, or similarly permissive dependencies compatible with
+the project's MIT license. Runtime metadata should be rechecked before every
+release.
+
+| Dependency | Purpose | Upstream license family |
+|---|---|---|
+| NumPy | array calculations | BSD-3-Clause |
+| pandas | tabular IO/model | BSD-3-Clause |
+| Pint | unit registry/conversion | BSD-3-Clause |
+| Matplotlib | figures | PSF-based permissive license |
+| openpyxl | XLSX read/write | MIT |
+| Hatchling | package build backend | MIT |
+| pytest | tests | MIT |
+| Ruff | lint | MIT |
+| mypy | static typing | MIT |
+
+Tkinter is Python's standard binding to Tcl/Tk and is not bundled by this wheel.
+No GPL-only runtime dependency is required. This file is an engineering review,
+not legal advice.
+

reactorcheck-0.2.0/docs/interchange.md

@@ -0,0 +1,20 @@
+# Interchange and provenance
+
+ReactorCheck is independent software; it does not currently import Ordifile or
+OperandoMerge internal APIs. Its stable v0.1 interchange is transparent tabular
+data plus JSON settings:
+
+- `experiment_time_s`: canonical elapsed time while the original time remains.
+- `flow_in_<species>_mol_h`, `flow_out_<species>_mol_h`: normalized flows.
+- calculated columns include metric, species/basis, and unit in their names.
+- `provenance` records source file, source column/unit, formula, inlet source, and
+  standard-state settings.
+- `settings.json` or the Excel `settings` sheet records the complete calculation
+  configuration and selected steady-state intervals.
+
+Future interoperability should version a public schema rather than introduce a
+shared private Python package.
+
+An explicitly experimental, non-stable schema candidate is provided at
+[`schemas/reactorcheck-interchange.experimental.schema.json`](../schemas/reactorcheck-interchange.experimental.schema.json).
+Its identifier is `0.2-draft`; it is not a 1.0 compatibility promise.