Ecosyste.ms: Issues

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GitHub / reactionmechanismgenerator/rmg-py issues and pull requests

#2611 - Change CI to use download-artifact@v4

Issue - State: closed - Opened by JacksonBurns 10 months ago - 2 comments

#2610 - #2602 part 2, Electric Boogaloo

Pull Request - State: closed - Opened by JacksonBurns 10 months ago - 4 comments

#2609 - Julia restriction

Pull Request - State: closed - Opened by calvinp0 10 months ago - 2 comments

#2608 - Continuous Integration, Documentation Build, and Dockerfile Fixes

Pull Request - State: closed - Opened by JacksonBurns 10 months ago - 3 comments

#2607 - Make surface molecules from smiles using Argon workaround

Pull Request - State: open - Opened by sevyharris 10 months ago - 2 comments
Labels: Topic: Catalysis

#2606 - Added a species constraint for the max number of rings fused together

Pull Request - State: open - Opened by alongd 10 months ago - 6 comments

#2605 - Removed kinetic group additivity methods are still referenced in codebase

Issue - State: closed - Opened by jonwzheng 10 months ago - 2 comments
Labels: Status: Discussion Needed, bug

#2603 - Can't construct surface rmgpy.molecule.Molecule()

Issue - State: open - Opened by sevyharris 10 months ago - 4 comments
Labels: Topic: Catalysis

#2602 - fix checkout command for docs building action

Pull Request - State: closed - Opened by JacksonBurns 10 months ago - 2 comments

#2601 - Add documentation about `speciesCuttingThreshold`

Pull Request - State: closed - Opened by donerancl 10 months ago - 8 comments

#2600 - Implement rmgpy.tools.canteramodel.py:Cantera.load_model() for surface mechanisms

Issue - State: closed - Opened by sevyharris 10 months ago
Labels: Topic: Cantera, Topic: Catalysis

#2599 - Change Documentation Build Action to use github-actions bot instead of RMG_dev

Pull Request - State: closed - Opened by JacksonBurns 10 months ago - 2 comments
Labels: Type: Documentation

#2598 - Reconciling Electrochem Branch with `main`

Pull Request - State: open - Opened by JacksonBurns 10 months ago - 6 comments

#2597 - Add to_cantera_kinetics for SurfaceArrhenius and StickingCoefficient kinetics classes

Pull Request - State: open - Opened by sevyharris 10 months ago - 3 comments
Labels: stale

#2596 - Improve isodesmic and add element balance constraints

Pull Request - State: open - Opened by hwpang 10 months ago - 3 comments

#2596 - Improve isodesmic and add element balance constraints

Pull Request - State: closed - Opened by hwpang 10 months ago - 16 comments

#2593 - reactants, products = rxn_string.split('=>')

Issue - State: open - Opened by REACTION3 11 months ago - 9 comments

#2593 - reactants, products = rxn_string.split('=>')

Issue - State: closed - Opened by REACTION3 11 months ago - 11 comments

#2592 - Error: Model Resurrection has failed

Issue - State: open - Opened by liqiang4567 11 months ago - 1 comment

#2592 - Error: Model Resurrection has failed

Issue - State: closed - Opened by liqiang4567 11 months ago - 3 comments

#2591 - Warning: Force Constant Matrix Missing Ignoring rotors

Issue - State: closed - Opened by cassguff 11 months ago - 2 comments

#2591 - Warning: Force Constant Matrix Missing Ignoring rotors

Issue - State: closed - Opened by cassguff 11 months ago - 2 comments

#2590 - How do I generate a correct model using rmg?

Issue - State: closed - Opened by liqiang4567 11 months ago - 6 comments

#2590 - How do I generate a correct model using rmg?

Issue - State: closed - Opened by liqiang4567 11 months ago - 6 comments

#2589 - Update uncertainty SI when averaging ThermoData

Pull Request - State: closed - Opened by hwpang 11 months ago - 4 comments

#2589 - Update uncertainty SI when averaging ThermoData

Pull Request - State: closed - Opened by hwpang 11 months ago - 4 comments

#2588 - convertInputToChemkin.py

Issue - State: closed - Opened by studies9 11 months ago - 4 comments
Labels: stale, abandoned

#2588 - convertInputToChemkin.py

Issue - State: open - Opened by studies9 11 months ago - 3 comments

#2586 - Add keyword "HF=" to parse electronic energy

Pull Request - State: closed - Opened by JintaoWu98 12 months ago - 4 comments
Labels: Arkane

#2586 - Add keyword "HF=" to parse electronic energy

Pull Request - State: closed - Opened by JintaoWu98 12 months ago - 4 comments
Labels: Arkane

#2585 - Add Fragment Reattachment Example Notebook

Pull Request - State: closed - Opened by donerancl 12 months ago - 14 comments

#2585 - Add Fragment Reattachment Example Notebook

Pull Request - State: closed - Opened by donerancl 12 months ago - 14 comments

#2584 - Suppressing Julia package warning to avoid freaking out users

Issue - State: closed - Opened by hwpang 12 months ago - 1 comment

#2584 - Suppressing Julia package warning to avoid freaking out users

Issue - State: closed - Opened by hwpang 12 months ago - 1 comment

#2581 - How to convert chemkin files to kinetics library(without dictionary.txt files)

Issue - State: closed - Opened by liqiang4567 12 months ago - 1 comment
Labels: stale, abandoned

#2580 - RuntimeWarning stops execution when simulating phenyltrichlorosilane

Issue - State: closed - Opened by Filozofafa 12 months ago - 7 comments

#2580 - RuntimeWarning stops execution when simulating phenyltrichlorosilane

Issue - State: closed - Opened by Filozofafa 12 months ago - 7 comments

#2579 - How is this dynamic parameter obtained in the 1, 2_insertion_carbene family

Issue - State: open - Opened by liqiang4567 almost 1 year ago - 2 comments
Labels: Type: Question

#2579 - How is this dynamic parameter obtained in the 1, 2_insertion_carbene family

Issue - State: closed - Opened by liqiang4567 almost 1 year ago - 4 comments
Labels: Type: Question

#2578 - AssertionError during an RMG job run

Issue - State: open - Opened by PoojaNem about 1 year ago - 2 comments
Labels: stale

#2578 - AssertionError during an RMG job run

Issue - State: closed - Opened by PoojaNem about 1 year ago - 2 comments
Labels: stale, abandoned

#2577 - Attempting to explore isomer that is not found in product channels.

Issue - State: open - Opened by kfir4444 about 1 year ago - 4 comments

#2577 - Attempting to explore isomer that is not found in product channels.

Issue - State: closed - Opened by kfir4444 about 1 year ago - 5 comments
Labels: stale, abandoned

#2576 - How to unload kinetic parameters of reverse reactions?

Issue - State: closed - Opened by Filozofafa about 1 year ago - 4 comments
Labels: stale, abandoned

#2576 - How to unload kinetic parameters of reverse reactions?

Issue - State: open - Opened by Filozofafa about 1 year ago - 3 comments

#2575 - `maximumEdgeSpecies` ignored if `toleranceThermoKeepSpeciesInEdge` is not given

Issue - State: open - Opened by PoojaNem about 1 year ago - 9 comments
Labels: bug

#2575 - `maximumEdgeSpecies` ignored if `toleranceThermoKeepSpeciesInEdge` is not given

Issue - State: open - Opened by PoojaNem about 1 year ago - 9 comments
Labels: bug

#2574 - Compatibility of `regression.py` with fragment

Pull Request - State: closed - Opened by hwpang about 1 year ago - 6 comments

#2574 - Compatibility of `regression.py` with fragment

Pull Request - State: closed - Opened by hwpang about 1 year ago - 6 comments

#2573 - rmgpy.kinetics.surface.pyx needs its own to_cantera_kinetics() implementation

Issue - State: closed - Opened by sevyharris about 1 year ago - 1 comment
Labels: Type: Feature, Topic: Cantera, Complexity: Low, Topic: Catalysis, Priority: Low

#2573 - rmgpy.kinetics.surface.pyx needs its own to_cantera_kinetics() implementation

Issue - State: closed - Opened by sevyharris about 1 year ago - 1 comment
Labels: Type: Feature, Topic: Cantera, Complexity: Low, Topic: Catalysis, Priority: Low

#2570 - Getting structure information correctly for fragment

Pull Request - State: closed - Opened by hwpang about 1 year ago - 6 comments

#2570 - Getting structure information correctly for fragment

Pull Request - State: closed - Opened by hwpang about 1 year ago - 6 comments

#2569 - Potential Bug in Critical Pressure Estimation

Issue - State: closed - Opened by mjohnson541 about 1 year ago - 2 comments
Labels: bug

#2569 - Potential Bug in Critical Pressure Estimation

Issue - State: open - Opened by mjohnson541 about 1 year ago - 1 comment

#2568 - RMG-database Twin PR: Update to CI

Pull Request - State: closed - Opened by JacksonBurns about 1 year ago - 10 comments
Labels: Twin RMG-database PR

#2568 - RMG-database Twin PR: Update to CI

Pull Request - State: closed - Opened by JacksonBurns about 1 year ago - 10 comments
Labels: Twin RMG-database PR

#2567 - Unable to Estimate Thermochemistry for Phosphine Oxides

Issue - State: closed - Opened by neeraj-170694 about 1 year ago - 3 comments

#2567 - Unable to Estimate Thermochemistry for Phosphine Oxides

Issue - State: closed - Opened by neeraj-170694 about 1 year ago - 3 comments

#2566 - Reaction simulation with boron is throwing an error like KeyError: 'B'

Issue - State: closed - Opened by joel-brelson about 1 year ago - 2 comments

#2566 - Reaction simulation with boron is throwing an error like KeyError: 'B'

Issue - State: open - Opened by joel-brelson about 1 year ago - 2 comments
Labels: stale

#2565 - exempt announcements from being closed as stale

Pull Request - State: closed - Opened by JacksonBurns about 1 year ago - 3 comments
Labels: Status: Ready for Review, Complexity: Low

#2565 - exempt announcements from being closed as stale

Pull Request - State: closed - Opened by JacksonBurns about 1 year ago - 3 comments
Labels: Status: Ready for Review, Complexity: Low

#2563 - Add surface mechanisms to regression tool

Pull Request - State: closed - Opened by sevyharris about 1 year ago - 4 comments

#2563 - Add surface mechanisms to regression tool

Pull Request - State: closed - Opened by sevyharris about 1 year ago - 4 comments

#2562 - `get_deterministic_sssr` is not really deterministic

Issue - State: open - Opened by xiaoruiDong about 1 year ago
Labels: Topic: Thermo, Complexity: High, Priority: Low, bug

#2562 - `get_deterministic_sssr` is not really deterministic

Issue - State: open - Opened by xiaoruiDong about 1 year ago
Labels: Topic: Thermo, Complexity: High, Priority: Low, bug

#2561 - changing forbidden groups documentation

Pull Request - State: closed - Opened by Nora-Khalil about 1 year ago - 2 comments
Labels: Type: Documentation

#2561 - changing forbidden groups documentation

Pull Request - State: closed - Opened by Nora-Khalil about 1 year ago - 2 comments
Labels: Type: Documentation

#2560 - IndexError: list index out of range while creating new kinetic library in RMG

Issue - State: closed - Opened by PoojaNem about 1 year ago - 1 comment

#2560 - IndexError: list index out of range while creating new kinetic library in RMG

Issue - State: closed - Opened by PoojaNem about 1 year ago - 1 comment

#2559 - Status Tracking: `chemprop` and ML Thermochemistry Prediction

Issue - State: open - Opened by JacksonBurns about 1 year ago - 1 comment
Labels: Announcement

#2559 - Status Tracking: `chemprop` and ML Thermochemistry Prediction

Issue - State: open - Opened by JacksonBurns about 1 year ago
Labels: Announcement

#2557 - Generating species dictionary using chemkin files.

Issue - State: open - Opened by PoojaNem about 1 year ago - 3 comments
Labels: Topic: Chemkin, Status: Discussion Needed, stale

#2557 - Generating species dictionary using chemkin files.

Issue - State: closed - Opened by PoojaNem about 1 year ago - 3 comments
Labels: Topic: Chemkin, Status: Discussion Needed, stale, abandoned

#2556 - NetworkError: No unimolecular isomers left to explore!

Issue - State: closed - Opened by wenjunzhong about 1 year ago - 6 comments
Labels: stale, abandoned

#2556 - NetworkError: No unimolecular isomers left to explore!

Issue - State: open - Opened by wenjunzhong about 1 year ago - 6 comments
Labels: stale

#2555 - FIX: Updated logical expression to remove short circuit

Pull Request - State: closed - Opened by fazledyn-or about 1 year ago - 3 comments

#2555 - FIX: Updated logical expression to remove short circuit

Pull Request - State: closed - Opened by fazledyn-or about 1 year ago - 3 comments

#2554 - fix Kc for bidentate rxns

Pull Request - State: closed - Opened by bjkreitz about 1 year ago - 11 comments
Labels: Complexity: Low, Topic: Catalysis

#2554 - fix Kc for bidentate rxns

Pull Request - State: closed - Opened by bjkreitz about 1 year ago - 11 comments
Labels: Complexity: Low, Topic: Catalysis

#2553 - `environment.yml` Unblocking Python 3.11 - rdkit to conda-forge channel, remove chemprop for now

Pull Request - State: closed - Opened by JacksonBurns about 1 year ago - 50 comments
Labels: Python 3.11 Transition

#2553 - `environment.yml` Unblocking Python 3.11 - rdkit to conda-forge channel, diffeqpy from pip, remove chemprop for now

Pull Request - State: open - Opened by JacksonBurns about 1 year ago - 24 comments
Labels: Python 3.11 Transition

#2550 - Allow user to plot correlation matrix for AECs

Pull Request - State: closed - Opened by hwpang about 1 year ago - 8 comments