Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / simonboothroyd/nonbonded issues and pull requests
#100 - Bump actions/setup-python from 2.2.2 to 2.3.2
Pull Request -
State: closed - Opened by dependabot[bot] almost 3 years ago
- 2 comments
Labels: dependencies
#99 - Add basic support for PBS and Slurm calculation backends
Pull Request -
State: closed - Opened by SimonBoothroyd almost 3 years ago
- 1 comment
#98 - Bump actions/setup-python from 2.2.2 to 2.3.1
Pull Request -
State: closed - Opened by dependabot[bot] almost 3 years ago
- 2 comments
Labels: dependencies
#97 - Bump actions/setup-python from 2.2.2 to 2.3.0
Pull Request -
State: closed - Opened by dependabot[bot] about 3 years ago
- 1 comment
Labels: dependencies
#96 - Expand input factories for local use
Pull Request -
State: closed - Opened by SimonBoothroyd about 3 years ago
- 2 comments
Labels: enhancement
#95 - Fix #94
Pull Request -
State: closed - Opened by SimonBoothroyd about 3 years ago
- 1 comment
Labels: bug
#94 - `nonbonded optimization analyze` cannot find PhysicalProperty.id
Issue -
State: closed - Opened by lilyminium about 3 years ago
- 1 comment
#93 - Bump actions/checkout from 2.3.5 to 2.4.0
Pull Request -
State: closed - Opened by dependabot[bot] about 3 years ago
- 2 comments
Labels: dependencies
#92 - Bump actions/checkout from 2.3.4 to 2.3.5
Pull Request -
State: closed - Opened by dependabot[bot] about 3 years ago
- 2 comments
Labels: dependencies
#91 - Update CI to use py=3.8
Pull Request -
State: closed - Opened by SimonBoothroyd about 3 years ago
- 1 comment
Labels: ci
#90 - Support optimizing handler attributes
Pull Request -
State: closed - Opened by SimonBoothroyd about 3 years ago
Labels: enhancement
#89 - Bump codecov/codecov-action from 1 to 2.1.0
Pull Request -
State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies
#88 - Bump codecov/codecov-action from 1 to 2.0.3
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
- 1 comment
Labels: dependencies
#87 - Bump codecov/codecov-action from 1 to 2.0.2
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
- 1 comment
Labels: dependencies
#86 - Bump codecov/codecov-action from 1 to 2.0.1
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
- 1 comment
Labels: dependencies
#85 - Bump actions/setup-python from 2.2.1 to 2.2.2
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
Labels: dependencies
#84 - Bump actions/checkout from 2 to 2.3.4
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
Labels: dependencies
#83 - Bump conda-incubator/setup-miniconda from 2 to 2.1.1
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
Labels: dependencies
#82 - Bump codecov/codecov-action from 1 to 1.5.0
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
- 1 comment
Labels: dependencies
#81 - Fix optimization data re-indexing not triggered
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
Labels: bug
#80 - Bump actions/setup-python from v2.2.1 to v2.2.2
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
- 2 comments
Labels: dependencies
#79 - Fix flake8 F821 warnings
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: lint
#78 - Fix benchmark RMSD plot division by zero error
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: bug
#77 - Migrate to the OpenFF toolkit namespace
Pull Request -
State: closed - Opened by SimonBoothroyd over 3 years ago
- 1 comment
Labels: enhancement
#76 - Remove Unique Constraint from Software Version
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: bug
#75 - Optional Evaluator Data Caching
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#74 - Drop Parameter Evals for BCC Parameters
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#73 - Split Target Analysis into Separate Classes
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#72 - Fix Parsing Pip Dependencies
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: bug
#71 - Adds Endpoint for Updating Results
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#70 - Add CRUD Support for Updating Results
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#69 - Add DB Migration for Software Provenance Tables
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#68 - Store Calculation and Analysis Provenance
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#67 - Allow Multiple Categories for Data Set Result Entires
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#66 - Add GZip Support to RESTful API
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#65 - Bump actions/setup-python from v2.1.4 to v2.2.1
Pull Request -
State: closed - Opened by dependabot[bot] almost 4 years ago
- 2 comments
Labels: dependencies
#64 - Bump actions/setup-python from v2.1.4 to v2.2.0
Pull Request -
State: closed - Opened by dependabot[bot] almost 4 years ago
- 2 comments
Labels: dependencies
#63 - [REST] Use GET Endpoints for Plotly
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#62 - [REST] Attach Pagination Metadata Collections
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#61 - [PLOTLY] Add Support for Optimisation Target RMSE
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#60 - Fix Multi-Target and Empty Recharge Target Plotting
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: bug
#59 - Fix Creating Inputs for Optimizations of Trained Force Fields
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: bug
#58 - Fix Optimization ID Not Returned by Optimization CRUD
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: bug
#57 - Only Store Evaluator Train and Test Sets Once
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#56 - Drop Recharge ESP, Conformer and PCM Settings
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#55 - Replace Molecule Data Sets with QCA Data Sets
Pull Request -
State: closed - Opened by SimonBoothroyd almost 4 years ago
- 1 comment
Labels: enhancement
#54 - [PLOTLY] Skip Missing Optimisation Results
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: bug
#53 - [PLOTLY] Make Pandas a Top Level Import
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: lint
#52 - [PLOTLY] Fix REST Dependencies
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 2 comments
Labels: bug
#51 - Bump actions/setup-python from v1 to v2.1.4
Pull Request -
State: closed - Opened by dependabot[bot] about 4 years ago
- 2 comments
Labels: dependencies
#50 - [PLOTLY] Fix No Category and NaN Error Bars
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: bug
#49 - [PLOTLY] Enable x-error Bars
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: enhancement
#48 - [PLOTLY] Support Objective Functions from Multiple Optimizations
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: enhancement
#47 - Remove the Unused molecules API Point
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
Labels: lint
#46 - Allow RESTful API to Return Without Children
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
Labels: enhancement
#45 - Add Basic Plotly Support
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
Labels: enhancement
#44 - Fix Plotting the RMSE of a Target with No Categories
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: bug
#43 - Add Model Versions to the Key Schemas
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: enhancement
#42 - Decouple Internal Units from OpenFF Evaluator
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: enhancement
#41 - Fix RechargeESPSettings Constraint
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: bug
#40 - Update to Recharge 0.0.1a4
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: enhancement
#39 - Ensure Correct ForceBalance Restart
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: bug
#38 - Refactor the Unique Mixin to be More Clear and Concise
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: enhancement
#37 - Re-style the Optimisation Plots
Pull Request -
State: closed - Opened by SimonBoothroyd about 4 years ago
- 1 comment
Labels: enhancement
#36 - Remove Curation Utilities
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: lint
#35 - Support OpenFF Evaluator ForceFieldSource Objects
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#34 - Correctly Handle Missing Columns when Converting Density Data
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: bug
#33 - Fix Missing Comma Between DOI Regex Patterns
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 2 comments
Labels: bug
#32 - Pin the OpenFF Toolkit <0.7.0 until ForceBalance is Compatible
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: ci
#31 - OpenFF Toolkit 0.7.0 Compatability
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#30 - Adds Curation Component to Import FreeSolv
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 3 comments
Labels: enhancement
#29 - Generalise the Force Field Content Field
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#28 - Fix Reindex Warning in Temperature and Pressure Filters
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: bug
#27 - Add Filter for Racemic Mixtures
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#26 - Select Substances on a Per Property Basis
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#25 - Filter by Mole Fractions
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#24 - Add Curation Component to Interconvert Density Properties
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#23 - Expose Extra Optimisation Options for ForceBalance and Evaluator
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#22 - Exclude Coverage of TYPE_CHECKING Blocks
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: ci
#21 - Allow a Precision of Zero when Filtering Duplicates
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#20 - Disable Codecov Patch Check and Add Threshold
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
Labels: ci
#19 - Fixes Temporary CD to the Current Directory
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: bug
#18 - Fix State Selection for more than One N Components
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: bug
#17 - Adds Strict Filtering of Property Types
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#16 - Add Finger Print Based Substance Selection
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
Labels: enhancement
#15 - Fixes Reading Benchmark Results
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: bug
#14 - Fix Re-indexing Data Sets with Exact Amounts
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: bug
#13 - Add a New ID Validator Type
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#12 - Add CLI List Commands.
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#11 - Allow Benchmarking of Arbitrary Force Fields
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: enhancement
#10 - Add Tests for the Core CLIs
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: testing
#9 - Add Tests for the Curation Modules.
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: testing
#8 - Add Tests of each of the Utility Modules
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: testing
#7 - Add Basic Tests for the Statistics Module
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: testing
#6 - Omit the Alembic Migration Files From Analysis
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: lint
#5 - Refactor and Test the REST API
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 2 comments
Labels: testing
#4 - Add Tests for the Backend CRUD
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 2 comments
Labels: testing
#3 - Fix LGTM Alerts
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 2 comments
Labels: lint
#2 - Testing Overhaul
Issue -
State: closed - Opened by SimonBoothroyd over 4 years ago
#1 - Add Tests for Library Models
Pull Request -
State: closed - Opened by SimonBoothroyd over 4 years ago
- 1 comment
Labels: testing