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

#2717 - Check for adsorbates in resonance structure generation

Pull Request - State: open - Opened by bjkreitz 2 months ago - 6 comments
Labels: Module: Resonance, Complexity: Low, Topic: Catalysis

#2715 - Draw Radicals on Groups

Pull Request - State: open - Opened by mjohnson541 2 months ago

#2714 - An AssertionError on Saving current model core to Chemkin file

Issue - State: open - Opened by Academics32 3 months ago - 2 comments

#2713 - DatabaseError with Thermo Parameters for F

Issue - State: open - Opened by studies9 3 months ago - 9 comments

#2712 - Remove `default` Channel from `environment.yml`

Pull Request - State: closed - Opened by mjohnson541 3 months ago - 5 comments

#2711 - Parse RS2C (CASPT2) energy in Molpro

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

#2709 - Process monoatomic molecules in Arkane's Orca ESS adapter

Pull Request - State: closed - Opened by alongd 3 months ago - 4 comments

#2708 - RMG Improvement Proposal [RIP]: Make `RMG-database` a SQL Database [COMMENTS WELCOME!]

Issue - State: open - Opened by JacksonBurns 4 months ago - 4 comments
Labels: Announcement

#2707 - [Docs] Update docs website with GitHub wiki info

Pull Request - State: open - Opened by jonwzheng 4 months ago - 3 comments

#2706 - Vd w bonds

Pull Request - State: open - Opened by bjkreitz 4 months ago - 1 comment
Labels: Complexity: Medium, Topic: Catalysis, Status: WIP

#2705 - [Docs] Add CONTRIBUTING file with contributor guidelines

Pull Request - State: open - Opened by jonwzheng 4 months ago - 3 comments

#2704 - [Docs] Update outdated info on website FAQ

Pull Request - State: closed - Opened by jonwzheng 4 months ago - 8 comments

#2703 - [Docs] Update outdated docs, wiki, and contributor guidelines

Pull Request - State: open - Opened by jonwzheng 4 months ago - 6 comments

#2702 - Restrict pyrms to <2

Pull Request - State: closed - Opened by mjohnson541 4 months ago - 1 comment

#2701 - Improve SMILES translation for surface adsorbates

Pull Request - State: open - Opened by rwest 4 months ago - 4 comments
Labels: Topic: Catalysis

#2700 - Add and improve to_cantera methods for conversion to in-memory Cantera objects

Pull Request - State: open - Opened by rwest 4 months ago - 1 comment

#2698 - Better drawing of poly-dentate adsorbates (with more than one surface site)

Pull Request - State: open - Opened by rwest 4 months ago - 12 comments
Labels: Topic: Catalysis

#2697 - Model Resurrection has failed

Issue - State: open - Opened by NellyMitnik 4 months ago
Labels: bug

#2695 - [Python 3.9] Improve isodesmic and add element balance constraints

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

#2694 - [Python 3.9] Reimplement Clar Optimization with Scipy MILP

Pull Request - State: open - Opened by JacksonBurns 4 months ago - 6 comments

#2693 - Draw reversible arrow if reaction is reversible

Pull Request - State: closed - Opened by sevyharris 4 months ago - 7 comments
Labels: Complexity: Low

#2692 - Need to fix PDep SA units in Arkane

Issue - State: open - Opened by alongd 4 months ago
Labels: Good First Issue, bug

#2691 - Allow scratch dir as input for arkane symmetry calculation

Pull Request - State: closed - Opened by hwpang 5 months ago - 1 comment

#2688 - Pdep spin conservation

Pull Request - State: open - Opened by donerancl 5 months ago - 15 comments

#2686 - [Documentation] FAQ, Contributing Guidelines, Wiki

Issue - State: open - Opened by JacksonBurns 5 months ago - 2 comments
Labels: Type: Documentation, Good First Issue

#2685 - RMG fails to generate reactions for fragments when > 1 processes are used

Issue - State: open - Opened by donerancl 5 months ago - 1 comment
Labels: bug

#2684 - RMG Improvement Proposal [RIP]: Make `ReactionMechanismSimulator.jl` Optional [COMMENTS WELCOME!]

Issue - State: open - Opened by JacksonBurns 5 months ago - 10 comments
Labels: Announcement

#2683 - Plain `Exception` Raised when calling `mergemodels.py`

Issue - State: closed - Opened by OJ-0908 6 months ago - 3 comments

#2682 - Fix Failing Joback Method Unit Test

Pull Request - State: closed - Opened by JacksonBurns 6 months ago - 6 comments
Labels: Complexity: Low

#2681 - switch `rmg::pyrdl` to `conda-forge::ringdecomposerlib-python`

Pull Request - State: closed - Opened by JacksonBurns 6 months ago - 1 comment

#2680 - switch `rmg::lpsolve55` to `conda-forge::lpsolve55` channel

Pull Request - State: closed - Opened by JacksonBurns 6 months ago - 3 comments

#2679 - fake PR to run coverage & tests

Pull Request - State: closed - Opened by ntietje1 6 months ago - 2 comments

#2678 - `muq` to be updated for Python 3.11+

Issue - State: closed - Opened by jonwzheng 6 months ago - 3 comments
Labels: Python 3.11 Transition

#2677 - Cannot import Cython packages when using Docker container in Charliecloud

Issue - State: closed - Opened by cassguff 6 months ago - 2 comments

#2676 - We should replace cantera.Species.fromCti() calls with cantera.Species.from_yaml() calls

Issue - State: open - Opened by rwest 6 months ago - 3 comments
Labels: Topic: Cantera, Complexity: Low, Type: Testing, Good First Issue, stale

#2675 - Fake PR to help diagnose minimal_surface regression test failures

Pull Request - State: open - Opened by sevyharris 6 months ago - 1 comment
Labels: stale

#2674 - Patch `minimal_surface` Regression Test

Pull Request - State: closed - Opened by JacksonBurns 6 months ago - 14 comments

#2673 - fix species_to_dict function to use correct parameter as reaction species

Pull Request - State: closed - Opened by ntietje1 6 months ago - 1 comment

#2671 - Switch `muq`, `lpsolve55`, and `RingDecomposerLib` from `rmg` to `conda-forge`

Pull Request - State: closed - Opened by jonwzheng 6 months ago - 19 comments

#2670 - fix typos

Pull Request - State: closed - Opened by KnathanM 6 months ago - 6 comments

#2669 - github actions CI maintainence

Pull Request - State: closed - Opened by JacksonBurns 6 months ago - 3 comments

#2668 - Trouble loading libtbb.dylib in Julia when installing diffeqpy

Issue - State: closed - Opened by rwest 6 months ago - 1 comment

#2667 - Garbage Commit to Trigger CI (see #2663)

Pull Request - State: closed - Opened by JacksonBurns 6 months ago - 8 comments

#2665 - Error message when generating mechanism

Issue - State: closed - Opened by DiegoGuajardoP 6 months ago - 1 comment

#2664 - `arkane` unable to infer molecular weights with pdep

Issue - State: open - Opened by liqiang4567 6 months ago - 11 comments
Labels: stale

#2663 - Load a kinetic library not in the RMG database

Pull Request - State: closed - Opened by alongd 6 months ago - 18 comments

#2662 - Send P in SI units to Chebyshev.fit_to_data() when reversing a rate

Pull Request - State: closed - Opened by alongd 6 months ago - 2 comments

#2661 - Better debugging messages for database errors.

Pull Request - State: closed - Opened by rwest 7 months ago - 3 comments

#2660 - Improve how large molecules are automatically cut during mechanism generation

Pull Request - State: open - Opened by donerancl 7 months ago - 8 comments

#2658 - add check for all zeros in thermo comparison

Pull Request - State: closed - Opened by sevyharris 7 months ago - 7 comments
Labels: Complexity: Low, Topic: Catalysis

#2657 - Surface site thermo gets wrong answer when calling thermo.is_identical()

Issue - State: closed - Opened by sevyharris 7 months ago
Labels: Complexity: Low, Topic: Catalysis

#2656 - Patch for surface regression diffmodels

Pull Request - State: closed - Opened by sevyharris 7 months ago - 8 comments

#2655 - Test Regression Example added in 2514

Pull Request - State: closed - Opened by JacksonBurns 7 months ago - 4 comments

#2654 - Output which frequencies are removed for hindered rotors?

Issue - State: open - Opened by cassguff 7 months ago - 4 comments

#2653 - FIx Handling of Initial Species with Seed Mechanisms

Pull Request - State: closed - Opened by mjohnson541 7 months ago - 2 comments

#2652 - InvalidMicrocanonicalRateError

Issue - State: open - Opened by PoojaNem 7 months ago - 2 comments
Labels: stale

#2651 - resolved issue #2266

Pull Request - State: closed - Opened by Julian-Ufert 7 months ago - 5 comments

#2650 - Error Running Arkane with Gaussian Output Files

Issue - State: closed - Opened by OJ-0908 8 months ago - 4 comments

#2648 - Run Complete CI on MacOS and Ubuntu

Pull Request - State: closed - Opened by JacksonBurns 8 months ago - 7 comments

#2647 - Fix Fragment Resonance Structure Bug

Pull Request - State: closed - Opened by donerancl 8 months ago - 12 comments

#2646 - Coverage-dependent thermochemistry for catalysis

Pull Request - State: open - Opened by 12Chao 8 months ago - 3 comments

#2645 - New kinetics library？

Issue - State: closed - Opened by OJ-0908 8 months ago - 5 comments

#2644 - Remove duplicated test data directory

Pull Request - State: closed - Opened by rwest 8 months ago - 7 comments

#2643 - Make chemkin read of transport and thermo files more robust

Pull Request - State: closed - Opened by sevyharris 8 months ago - 4 comments
Labels: Status: Ready for Review, Complexity: Low

#2642 - RMG cannot generate resonance structures for the fragment "C[C]1C=CC=CC1=CC=CR"

Issue - State: closed - Opened by donerancl 8 months ago - 2 comments
Labels: bug

#2641 - Fixing conda binary build via optional RMS install (dependent on #2631)

Pull Request - State: open - Opened by JacksonBurns 8 months ago - 20 comments

#2639 - updating 'rotconsts' ref to be compatible with cclib v1.8+

Pull Request - State: closed - Opened by ChrisBNEU 8 months ago - 21 comments

#2638 - restrict newer versions of cclib

Pull Request - State: closed - Opened by ChrisBNEU 8 months ago - 2 comments

#2637 - ValueError:invalid literal for int() with base 10: '\n'

Issue - State: open - Opened by liqiang4567 9 months ago - 2 comments
Labels: stale

#2636 - revise conda recipe and github actions to execute it

Pull Request - State: closed - Opened by JacksonBurns 9 months ago - 40 comments
Labels: stale, abandoned

#2635 - Upgrading to Python 3.11

Pull Request - State: closed - Opened by JacksonBurns 9 months ago - 19 comments

#2634 - Change Input File Format from `.py` to `.yaml`

Issue - State: open - Opened by JacksonBurns 9 months ago - 4 comments

#2633 - Native YAML writer

Issue - State: open - Opened by rwest 9 months ago - 4 comments

#2632 - Clean up some code for calculating degeneracy in kinetics codebase

Pull Request - State: closed - Opened by jonwzheng 9 months ago - 6 comments

#2631 - Avoid Unnecessary Julia Operations + Optional RMS Installation

Pull Request - State: open - Opened by JacksonBurns 9 months ago - 29 comments

#2630 - Generating reactions for nitrobenzenes is very slow

Issue - State: open - Opened by jonwzheng 9 months ago - 17 comments

#2628 - GitHub Actions Maintenance

Pull Request - State: closed - Opened by JacksonBurns 9 months ago - 6 comments

#2627 - Species labeling in the output doesn't work properly

Issue - State: closed - Opened by bjkreitz 9 months ago - 3 comments
Labels: stale, abandoned

#2626 - Updating RMG-Py

Issue - State: closed - Opened by kirkbadger18 9 months ago - 6 comments
Labels: Type: Documentation

#2624 - Replace a few packages maintained by us to their conda-forge version

Pull Request - State: closed - Opened by xiaoruiDong 9 months ago - 2 comments
Labels: Python 3.11 Transition

#2623 - Reimplement Clar Optimization with Scipy MILP

Pull Request - State: closed - Opened by xiaoruiDong 9 months ago - 5 comments
Labels: Module: Resonance, Complexity: Medium, Status: WIP, RMG-Py, Python 3.11 Transition

#2622 - "ZLIB_1.2.9 not found" Compiling RMS

Issue - State: closed - Opened by 12Chao 9 months ago - 1 comment

#2621 - documentation builder bug fixes and general overhaul

Pull Request - State: closed - Opened by JacksonBurns 9 months ago - 4 comments

#2619 - Attempt to fix docs building (#2602 part 3)

Pull Request - State: closed - Opened by jonwzheng 9 months ago - 16 comments

#2618 - Group Structures for Complex Surface Representations

Pull Request - State: closed - Opened by mjohnson541 9 months ago - 5 comments

#2617 - Reinstalled from source and it is very slow.

Issue - State: closed - Opened by WernerHerzog 9 months ago - 4 comments

#2616 - Species in core is isomorphic to species in the edge

Issue - State: closed - Opened by PoojaNem 9 months ago - 3 comments
Labels: stale, abandoned

#2615 - changed typo from pydas.daspk to pydas.dassl #2070

Pull Request - State: closed - Opened by Julian-Ufert 9 months ago - 1 comment

#2614 - Modified main.py script to include TROE reactions in the violators log

Pull Request - State: closed - Opened by PoojaNem 9 months ago - 4 comments

#2613 - Using python-jl for Jupyter Notebook

Issue - State: closed - Opened by calvinp0 9 months ago - 2 comments
Labels: stale, abandoned

#2612 - Remove kinetic group additivity methods from code and documentation

Pull Request - State: closed - Opened by jonwzheng 10 months ago - 12 comments