Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / MaginnGroup/mosdef_cassandra issues and pull requests
#107 - Fix box size modified if run is within a loop
Pull Request -
State: closed - Opened by emarinri about 2 years ago
#106 - Allow the user to specify the number of fragments in a library.
Issue -
State: open - Opened by emarinri over 2 years ago
Labels: enhancement
#105 - Utilize networkx for ring fragment identification in mcfgen.py
Issue -
State: closed - Opened by emarinri over 2 years ago
#104 - mbuild box is passed by reference to system and then run
Issue -
State: closed - Opened by GregorySchwing over 2 years ago
- 2 comments
#103 - Remove references to openbabel in docs
Pull Request -
State: closed - Opened by rsdefever over 3 years ago
#102 - Account for breaking changes in mbuild 0.11.0
Pull Request -
State: closed - Opened by rwsmith7531 over 3 years ago
#101 - Add support for Widom insertions
Pull Request -
State: open - Opened by rwsmith7531 over 3 years ago
- 1 comment
#100 - Add support for Widom insertions
Issue -
State: open - Opened by rwsmith7531 over 3 years ago
#99 - Make `mixing_rule` a required argument for `mc.run`
Issue -
State: open - Opened by rsdefever over 3 years ago
- 3 comments
#98 - Serialize system/moveset?
Issue -
State: open - Opened by rsdefever over 3 years ago
- 2 comments
#97 - Add load_final_frame to analysis module to facilitate MC-MD workflows
Issue -
State: open - Opened by rsdefever over 3 years ago
- 1 comment
#96 - Add/midnight build
Pull Request -
State: closed - Opened by rsdefever over 3 years ago
#95 - Pin/mbuild
Pull Request -
State: closed - Opened by rsdefever over 3 years ago
- 2 comments
#94 - Update AZP and docs now that foyer is on conda-forge
Pull Request -
State: closed - Opened by rsdefever almost 4 years ago
#93 - Add error message if "-" is used in run_name.
Pull Request -
State: closed - Opened by rsdefever almost 4 years ago
#92 - Fix version dunder in __init__.py and add to bumpversion.
Pull Request -
State: closed - Opened by rsdefever almost 4 years ago
#91 - Modify restart function to not use system or moveset
Pull Request -
State: closed - Opened by rsdefever almost 4 years ago
- 6 comments
#90 - Change filename of restart from -rst ro _rst
Pull Request -
State: closed - Opened by rmatsum836 almost 4 years ago
- 1 comment
#89 - Addition of -rst in restart file names results in Cassandra error
Issue -
State: closed - Opened by rmatsum836 almost 4 years ago
- 2 comments
#88 - Add constrainmol support to meet bond length requirements
Pull Request -
State: closed - Opened by rsdefever almost 4 years ago
- 8 comments
#87 - Address fixed-bond-related challenges of starting simulation from a previously generated configuration
Issue -
State: closed - Opened by rsdefever about 4 years ago
- 1 comment
#86 - Serialize system and moveset (and input file?) for restarts
Issue -
State: closed - Opened by rsdefever about 4 years ago
- 1 comment
#85 - Update GCMC adsorption example to CIF + zeolite
Pull Request -
State: closed - Opened by rsdefever about 4 years ago
- 8 comments
#84 - Remove spacing after each custom nb definintion in input file
Pull Request -
State: closed - Opened by rmatsum836 about 4 years ago
#83 - Pull version info from module level definition
Pull Request -
State: closed - Opened by rsdefever about 4 years ago
#82 - Add/bumpversion
Pull Request -
State: closed - Opened by rsdefever about 4 years ago
- 2 comments
#81 - Add back in methane nvt example and Update Docs
Pull Request -
State: closed - Opened by rmatsum836 about 4 years ago
- 1 comment
#80 - Update doc examples
Pull Request -
State: closed - Opened by rsdefever about 4 years ago
#79 - Update adsorption example to use zeolite with CIF file
Issue -
State: closed - Opened by rsdefever about 4 years ago
#78 - NVT example in docs fails in production environment
Issue -
State: closed - Opened by rsdefever about 4 years ago
- 2 comments
#77 - Add unyts to docs in quickstart and runners sections
Pull Request -
State: closed - Opened by rsdefever about 4 years ago
- 1 comment
#76 - List index out of range error in angle_style
Issue -
State: open - Opened by rsdefever about 4 years ago
#75 - Production run won't read .out.chk with '-' within the file name.
Issue -
State: closed - Opened by nealeellyson over 4 years ago
- 1 comment
Labels: bug
#74 - Bump to 0.2.1
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#73 - Make unyt checking more robust and bug fixes
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 2 comments
#72 - Add kwarg for angle style
Pull Request -
State: closed - Opened by rmatsum836 over 4 years ago
- 3 comments
#71 - Fix for writing restricted insertions to input file
Pull Request -
State: closed - Opened by rmatsum836 over 4 years ago
#70 - Bump to version 0.2.0
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 2 comments
#69 - Add default values to `print_valid_kwargs()`
Issue -
State: open - Opened by rmatsum836 over 4 years ago
- 1 comment
#68 - Add initial section about restricted insertions
Pull Request -
State: open - Opened by rmatsum836 over 4 years ago
#67 - Debug codecov
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#66 - Update toctree to include keyword arguments page
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#65 - Continued doc updates
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#64 - Add ``unyt`` support to custom mixing rules
Issue -
State: open - Opened by rsdefever over 4 years ago
- 2 comments
#63 - Major additions to documentation
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#62 - Add start of analysis module
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#61 - Rename the Moves class to MoveSet
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#60 - Rename Moves MoveSet
Issue -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#59 - Combine CBMC options into Moves
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#58 - Prevent additional attributes from being added to system/moves
Issue -
State: open - Opened by rsdefever over 4 years ago
Labels: enhancement
#57 - Update moves attributes
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#56 - Add overwrite=True flag to xyz input writer
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#55 - Fix moves.print() formatting for multiple boxes
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#54 - Add exception to catch Cassandra errors
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#53 - Add run completion verification
Issue -
State: closed - Opened by rsdefever over 4 years ago
Labels: enhancement
#52 - Prevent ensemble property of moves object from being edited
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#51 - Integrate the `unyt` package
Pull Request -
State: closed - Opened by rmatsum836 over 4 years ago
- 7 comments
Labels: WIP
#50 - Prevent ensemble from being edited in `Moves` object once initialized
Issue -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#49 - Consider changes to System and Moves argument specification
Issue -
State: open - Opened by rsdefever over 4 years ago
Labels: discussion
#48 - Fix formatting for moves.print()
Issue -
State: closed - Opened by rsdefever over 4 years ago
Labels: enhancement, good first issue
#47 - Add restricted insertions attribute for `moves`
Pull Request -
State: closed - Opened by rmatsum836 over 4 years ago
- 15 comments
#46 - Finish doc build
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#45 - Try pip install instead
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#44 - Trying metachannel
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#43 - Trying with conda
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#42 - Changes to readthedocs yml file
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#41 - Add RTD configuration files
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#40 - Add conda install to docs
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#39 - Update requirements files to be consistent with conda build
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#38 - Add `overwrite` argument to saving box
Issue -
State: closed - Opened by rmatsum836 over 4 years ago
- 1 comment
Labels: enhancement
#37 - Switch to github release and conda release for AZP testing
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#36 - Update list of acceptable thermo properties to match Cassandra 1.2.2
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#35 - Convert format strings to fstrings
Issue -
State: open - Opened by rsdefever over 4 years ago
Labels: enhancement
#34 - Update readme to reflect change in repo ownership
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#33 - Add conda installation
Issue -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
Labels: enhancement
#32 - Update docs to new MaginnGroup location
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#31 - Update ReadtheDocs configuration file
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#30 - Add unyt
Pull Request -
State: closed - Opened by rmatsum836 over 4 years ago
- 7 comments
Labels: WIP
#29 - Fix mbuild/foyer channel priority in install instructions
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#28 - Remove markdown README
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#27 - Add license
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#26 - Add black
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
#25 - Overhaul documentation in preparation for 0.1.0 release
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
Labels: documentation
#24 - Update and prettify docs - hosting on RTD
Issue -
State: closed - Opened by rsdefever over 4 years ago
- 1 comment
Labels: documentation
#23 - Add docs to describe new mc.run() syntax
Issue -
State: closed - Opened by rsdefever over 4 years ago
Labels: documentation
#22 - Add function to print moves object
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#21 - Add Unyt to keep track of units.
Issue -
State: closed - Opened by rmatsum836 over 4 years ago
Labels: enhancement
#20 - Switch mc.run() to more verbose syntax
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#19 - Add support for gmso.Topology as well as parmed.Structure
Issue -
State: open - Opened by rsdefever over 4 years ago
Labels: waiting-for: mosdef
#18 - Update documentation to clarify openbabel soft dependency
Issue -
State: closed - Opened by rsdefever over 4 years ago
Labels: documentation
#17 - Add requirements files and change pipelines to non-editable installs
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#12 - Print details of Moves object
Issue -
State: closed - Opened by rsdefever over 4 years ago
#11 - Cleanup function to convert to triclinic box and add unit tests
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#10 - Add black formatting to CI checks
Issue -
State: closed - Opened by rsdefever over 4 years ago
- 2 comments
#9 - Apply `black` formatting to all code
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#8 - Allow float vars to be specified as ints as well
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#7 - Fix recursion error when using mbuild.Compound in box list
Pull Request -
State: closed - Opened by rsdefever over 4 years ago
#5 - Search for openMP versions of cassandra first
Pull Request -
State: closed - Opened by rsdefever almost 5 years ago
#4 - Add setters for all moves objects
Pull Request -
State: closed - Opened by rsdefever almost 5 years ago
#1 - `mc.restart()` may run successfully if `mc.run()` fails part way through simulation
Issue -
State: closed - Opened by rsdefever almost 5 years ago
- 1 comment
Labels: bug