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Add back enthalpy of vaporization and mixing estimation - #219
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* Add AI policy * Fix license link for contributed code Updated license link for contributed code in AI_POLICY.md. Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com> * Update LLM use disclosure policy wording Clarified language regarding LLM use disclosure in policies. Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com> --------- Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>
Bumps [prefix-dev/setup-pixi](https://github.com/prefix-dev/setup-pixi) from 0.11.2 to 0.11.3. - [Release notes](https://github.com/prefix-dev/setup-pixi/releases) - [Commits](prefix-dev/setup-pixi@v0.11.2...v0.11.3) --- updated-dependencies: - dependency-name: prefix-dev/setup-pixi dependency-version: 0.11.3 dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
mattwthompson
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mattwthompson
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Nov 10, 2026
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| print( | ||
| f"Enthalpy of vaporization calculation: {gas_energy=}, {liquid_energy=}, " | ||
| f"{n_molecules=}, {R=}, {gas_config['temperature']=}" | ||
| ) | ||
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| # Enthalpy of vaporization calculation: | ||
| # gas_energy=tensor(1308.0884, dtype=torch.float64), | ||
| # liquid_energy=tensor(386691.8175, dtype=torch.float64), | ||
| # n_molecules=240, | ||
| # R=0.00831446261815324, | ||
| # gas_config['temperature']=300.0 | ||
| # | ||
| # Enthalpy of vaporization calculation: | ||
| # gas_energy=tensor(1300.6276, dtype=torch.float64), | ||
| # liquid_energy=tensor(385886.6263, dtype=torch.float64), | ||
| # n_molecules=240, | ||
| # R=0.00831446261815324, | ||
| # gas_config['temperature']=300.0 | ||
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| dhvap = gas_energy - liquid_energy / n_molecules + R * gas_config["temperature"] # kJ/mol | ||
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| values.append(dhvap) |
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Something is probably wrong here but I can't figure it out tonight
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| # _y_pred=tensor([-302.6861], dtype=torch.float64), | ||
| # _y_pred_std=tensor([2.9033], dtype=torch.float64) |
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The reference value is around 38.3 kJ/mol, so something is going (wildly) off here
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## merge-thermo-energy #219 +/- ##
=======================================================
- Coverage 82.36% 81.71% -0.65%
=======================================================
Files 58 59 +1
Lines 5295 5375 +80
=======================================================
+ Hits 4361 4392 +31
- Misses 934 983 +49 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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For example: OpenCL is not available on most Linux runners, so it should be skipped over when falling back through CUDA -> ... -> CPU platforms
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