Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / reactionmechanismgenerator/rmg-py issues and pull requests

#2567 - Unable to Estimate Thermochemistry for Phosphine Oxides

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

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

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

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

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

#2565 - exempt announcements from being closed as stale

Pull Request - State: closed - Opened by JacksonBurns over 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 over 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 over 1 year ago - 4 comments

#2563 - Add surface mechanisms to regression tool

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

#2562 - `get_deterministic_sssr` is not really deterministic

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

#2561 - changing forbidden groups documentation

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

#2561 - changing forbidden groups documentation

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

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

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

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

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

#2557 - Generating species dictionary using chemkin files.

Issue - State: open - Opened by PoojaNem over 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 over 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 over 1 year ago - 6 comments
Labels: stale, abandoned

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

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

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

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

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

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

#2554 - fix Kc for bidentate rxns

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

#2554 - fix Kc for bidentate rxns

Pull Request - State: closed - Opened by bjkreitz over 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 over 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 over 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 over 1 year ago - 8 comments

#2550 - Allow user to plot correlation matrix for AECs

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

#2549 - Incorrect equilibrium constant for reactions with multidentate species

Issue - State: closed - Opened by bjkreitz over 1 year ago
Labels: Topic: Catalysis

#2549 - Incorrect equilibrium constant for reactions with multidentate species

Issue - State: closed - Opened by bjkreitz over 1 year ago
Labels: Topic: Catalysis

#2548 - Error Writing Seed Mechanism

Issue - State: open - Opened by emccaughey over 1 year ago - 3 comments

#2548 - Error Writing Seed Mechanism

Issue - State: closed - Opened by emccaughey over 1 year ago - 4 comments

#2547 - Arkane takes a long time to run due to loading Julia dependencies

Issue - State: open - Opened by jonwzheng over 1 year ago - 2 comments

#2547 - Arkane takes a long time to run due to loading Julia dependencies

Issue - State: open - Opened by jonwzheng over 1 year ago - 10 comments

#2546 - Scope of pressure dependence block in RMG

Issue - State: closed - Opened by PoojaNem over 1 year ago - 4 comments

#2546 - Scope of pressure dependence block in RMG

Issue - State: closed - Opened by PoojaNem over 1 year ago - 4 comments

#2544 - ImportErrors during make test after install on Mac M1 system

Issue - State: closed - Opened by tdprice-858 over 1 year ago - 7 comments

#2544 - ImportErrors during make test after install on Mac M1 system

Issue - State: closed - Opened by tdprice-858 over 1 year ago - 7 comments

#2535 - Fix Failing CI because of `cclib`

Pull Request - State: closed - Opened by JacksonBurns over 1 year ago - 5 comments

#2533 - correcting bidentate adsorption rate constant

Pull Request - State: closed - Opened by bjkreitz over 1 year ago - 7 comments
Labels: Complexity: Low, Topic: Catalysis

#2533 - correcting bidentate adsorption rate constant

Pull Request - State: closed - Opened by bjkreitz over 1 year ago - 7 comments
Labels: Complexity: Low, Topic: Catalysis

#2532 - correct surface_site_density input attribute typo

Pull Request - State: open - Opened by sevyharris over 1 year ago - 6 comments
Labels: Complexity: Low, stale

#2532 - correct surface_site_density input attribute typo

Pull Request - State: closed - Opened by sevyharris over 1 year ago - 6 comments
Labels: Complexity: Low, stale, abandoned

#2531 - typo prevents writing input files

Issue - State: closed - Opened by sevyharris over 1 year ago - 5 comments
Labels: Complexity: Low, stale, abandoned

#2531 - typo prevents writing input files

Issue - State: open - Opened by sevyharris over 1 year ago - 5 comments
Labels: Complexity: Low, stale

#2524 - Update RMG developer install instruction

Pull Request - State: closed - Opened by oscarwumit over 1 year ago - 7 comments

#2524 - Update RMG developer install instruction

Pull Request - State: closed - Opened by oscarwumit over 1 year ago - 7 comments

#2521 - Running RMG with methylcyclohexane especially at low temperature

Issue - State: closed - Opened by MS-VT over 1 year ago - 7 comments

#2521 - Running RMG with methylcyclohexane especially at low temperature

Issue - State: closed - Opened by MS-VT over 1 year ago - 7 comments

#2520 - Improve `detecting_cutting_label` to specialize in adjacency list

Issue - State: closed - Opened by hwpang over 1 year ago - 3 comments

#2520 - Improve `detecting_cutting_label` to specialize in adjacency list

Issue - State: closed - Opened by hwpang over 1 year ago - 3 comments

#2514 - Add surface combustion example for regression testing

Pull Request - State: closed - Opened by sevyharris over 1 year ago - 24 comments

#2514 - Add surface combustion example for regression testing

Pull Request - State: open - Opened by sevyharris over 1 year ago - 20 comments

#2511 - adding resonance for adsorbates

Pull Request - State: open - Opened by bjkreitz over 1 year ago - 23 comments
Labels: Complexity: Medium, Topic: Catalysis

#2511 - adding resonance for adsorbates

Pull Request - State: closed - Opened by bjkreitz over 1 year ago - 28 comments
Labels: Complexity: Medium, Topic: Catalysis

#2509 - Add unit tests for `reactors.py`

Issue - State: closed - Opened by JacksonBurns over 1 year ago - 1 comment
Labels: Type: Testing, stale, abandoned

#2509 - Add unit tests for `reactors.py`

Issue - State: closed - Opened by JacksonBurns over 1 year ago - 1 comment
Labels: Type: Testing, stale, abandoned

#2508 - Allow disabling of RMS yaml writer for speedup

Pull Request - State: open - Opened by ChrisBNEU over 1 year ago - 21 comments
Labels: stale

#2508 - Allow disabling of RMS yaml writer for speedup

Pull Request - State: closed - Opened by ChrisBNEU over 1 year ago - 21 comments
Labels: stale, abandoned

#2499 - yaml writer slows down execution

Issue - State: open - Opened by ChrisBNEU over 1 year ago - 10 comments
Labels: bug

#2499 - yaml writer slows down execution

Issue - State: open - Opened by ChrisBNEU over 1 year ago - 10 comments
Labels: bug

#2465 - Enable Consistency checking for Molecule objects with Reaction Bonds

Issue - State: closed - Opened by mjohnson541 over 1 year ago - 4 comments
Labels: stale, abandoned

#2465 - Enable Consistency checking for Molecule objects with Reaction Bonds

Issue - State: closed - Opened by mjohnson541 over 1 year ago - 4 comments
Labels: stale, abandoned

#2462 - RDKit should be upgraded, potentially requiring API changes

Issue - State: closed - Opened by JacksonBurns over 1 year ago - 6 comments
Labels: Python 3.11 Transition

#2462 - RDKit should be upgraded, potentially requiring API changes

Issue - State: open - Opened by JacksonBurns over 1 year ago - 6 comments
Labels: Python 3.11 Transition

#2461 - The `rmg::symmetry` Package

Issue - State: closed - Opened by JacksonBurns over 1 year ago - 3 comments
Labels: Python 3.11 Transition

#2461 - The `rmg::symmetry` Package

Issue - State: closed - Opened by JacksonBurns over 1 year ago - 3 comments
Labels: Python 3.11 Transition

#2460 - Rebuild Python `pydas` and `pydqed` for Python 3.11

Issue - State: open - Opened by JacksonBurns over 1 year ago - 2 comments
Labels: Python 3.11 Transition, stale

#2460 - Rebuild Python `pydas` and `pydqed` for Python 3.11

Issue - State: closed - Opened by JacksonBurns over 1 year ago - 5 comments
Labels: Python 3.11 Transition

#2450 - Remove `chemprop`-dependent Code

Pull Request - State: closed - Opened by JacksonBurns over 1 year ago - 5 comments
Labels: Python 3.11 Transition, stale, abandoned

#2450 - Remove `chemprop`-dependent Code

Pull Request - State: closed - Opened by JacksonBurns over 1 year ago - 5 comments
Labels: Python 3.11 Transition, stale, abandoned

#2443 - Make and use a julia system image

Pull Request - State: closed - Opened by rwest almost 2 years ago - 3 comments
Labels: Python 3.11 Transition, stale, abandoned

#2443 - Make and use a julia system image

Pull Request - State: closed - Opened by rwest almost 2 years ago - 3 comments
Labels: Python 3.11 Transition, stale, abandoned

#2435 - Update CODATA Constants

Issue - State: closed - Opened by JacksonBurns almost 2 years ago - 4 comments

#2435 - Update CODATA Constants

Issue - State: closed - Opened by JacksonBurns almost 2 years ago - 4 comments

#2428 - RMG/Cantera compatibility for Plog reactions

Issue - State: open - Opened by ChrisBNEU almost 2 years ago - 3 comments
Labels: bug

#2428 - RMG/Cantera compatibility for Plog reactions

Issue - State: open - Opened by ChrisBNEU almost 2 years ago - 3 comments
Labels: bug

#2413 - `fragment.py`: refactoring, patches, and compatibility with RMS

Pull Request - State: closed - Opened by JacksonBurns almost 2 years ago - 19 comments
Labels: Status: Ready for Review, Type: Code Organization, Complexity: Medium

#2413 - `fragment.py`: refactoring, patches, and compatibility with RMS

Pull Request - State: closed - Opened by JacksonBurns almost 2 years ago - 19 comments
Labels: Status: Ready for Review, Type: Code Organization, Complexity: Medium

#2383 - Added Boron into element and atom types

Pull Request - State: open - Opened by ssun30 almost 2 years ago - 6 comments

#2383 - Added Boron into element and atom types

Pull Request - State: open - Opened by ssun30 almost 2 years ago - 7 comments
Labels: stale

#2382 - Add initial species in core before seed mechanism

Pull Request - State: closed - Opened by hwpang almost 2 years ago - 7 comments

#2382 - Add initial species in core before seed mechanism

Pull Request - State: open - Opened by hwpang almost 2 years ago - 7 comments
Labels: stale

#2375 - Simplify the RMG anaconda Dependencies

Issue - State: closed - Opened by ChrisBNEU almost 2 years ago - 3 comments
Labels: Python 3.11 Transition, stale, abandoned

#2375 - Simplify the RMG anaconda Dependencies

Issue - State: closed - Opened by ChrisBNEU almost 2 years ago - 3 comments
Labels: Python 3.11 Transition, stale, abandoned

#2333 - ` NameError: name 'rms' is not defined` for examples

Issue - State: closed - Opened by Croccs over 2 years ago - 9 comments

#2333 - ` NameError: name 'rms' is not defined` for examples

Issue - State: closed - Opened by Croccs over 2 years ago - 9 comments

#2321 - Create YAML file outputs in RMG for use in Cantera

Pull Request - State: open - Opened by Nora-Khalil over 2 years ago - 32 comments

#2321 - Create YAML file outputs in RMG for use in Cantera

Pull Request - State: open - Opened by Nora-Khalil over 2 years ago - 31 comments

#2316 - RMG-Electrochem

Pull Request - State: closed - Opened by mjohnson541 over 2 years ago - 30 comments

#2316 - RMG-Electrochem

Pull Request - State: open - Opened by mjohnson541 over 2 years ago - 24 comments