MaginnGroup/mosdef_cassandra

Issues

• Negative pressures while running an example

  #111 opened 6 months ago by RaphaelRobidas
  2

• Simulation not running at all due to a KeyError in library_setup.py

  #110 opened 7 months ago by Pablo-Pomares
  0

• mbuild box is passed by reference to system and then run

  #104 opened 2 years ago by GregorySchwing
  2

• Allow the user to specify the number of fragments in a library.

  #106 opened 2 years ago by emarinri
  0

• Utilize networkx for ring fragment identification in mcfgen.py

  #105 opened 3 years ago by emarinri
  0

• Add load_final_frame to analysis module to facilitate MC-MD workflows

  #97 opened 3 years ago by rsdefever
  1

• Make `mixing_rule` a required argument for `mc.run`

  #99 opened 3 years ago by rsdefever
  3

• Add support for Widom insertions

  #100 opened 3 years ago by rwsmith7531
  0

• Serialize system/moveset?

  #98 opened 3 years ago by rsdefever
  2

• Add ``unyt`` support to custom mixing rules

  #64 opened 4 years ago by rsdefever
  2

• Add default values to `print_valid_kwargs()`

  #69 opened 4 years ago by rmatsum836
  1

• List index out of range error in angle_style

  #76 opened 4 years ago by rsdefever
  0

• Update adsorption example to use zeolite with CIF file

  #79 opened 4 years ago by rsdefever
  0

• Serialize system and moveset (and input file?) for restarts

  #86 opened 4 years ago by rsdefever
  1

• Production run won't read .out.chk with '-' within the file name.

  #75 opened 4 years ago by nealeellyson
  1

• Addition of -rst in restart file names results in Cassandra error

  #89 opened 4 years ago by rmatsum836
  2

• Address fixed-bond-related challenges of starting simulation from a previously generated configuration

  #87 opened 4 years ago by rsdefever
  1

• NVT example in docs fails in production environment

  #78 opened 4 years ago by rsdefever
  2

• `mc.restart()` may run successfully if `mc.run()` fails part way through simulation

  #1 opened 4 years ago by rsdefever
  1

• Add Unyt to keep track of units.

  #21 opened 4 years ago by rmatsum836
  0

• Rename Moves MoveSet

  #60 opened 4 years ago by rsdefever
  1

• Prevent additional attributes from being added to system/moves

  #58 opened 4 years ago by rsdefever
  0

• Add `overwrite` argument to saving box

  #38 opened 4 years ago by rmatsum836
  1

• Add run completion verification

  #53 opened 4 years ago by rsdefever
  0

• Fix formatting for moves.print()

  #48 opened 4 years ago by rsdefever
  0

• Prevent ensemble from being edited in `Moves` object once initialized

  #50 opened 5 years ago by rsdefever
  1

• Add support for gmso.Topology as well as parmed.Structure

  #19 opened 5 years ago by rsdefever
  0

• Consider changes to System and Moves argument specification

  #49 opened 5 years ago by rsdefever
  0

• Convert format strings to fstrings

  #35 opened 5 years ago by rsdefever
  0

• Add conda installation

  #33 opened 5 years ago by rsdefever
  1

• Update and prettify docs - hosting on RTD

  #24 opened 5 years ago by rsdefever
  1

• Add black formatting to CI checks

  #10 opened 5 years ago by rsdefever
  2

• Print details of Moves object

  #12 opened 5 years ago by rsdefever
  0

• Update documentation to clarify openbabel soft dependency

  #18 opened 5 years ago by rsdefever
  0

• Add docs to describe new mc.run() syntax

  #23 opened 5 years ago by rsdefever
  0

• Move azure pipelines testing to using non-editable installs and

  #15 opened 5 years ago by rsdefever
  0

• Several variables (temperature, pressure, etc.) throw an error if an instance of int rather than float

  #6 opened 5 years ago by rsdefever
  0

• Prevent invalid edits to `mc.Moves` attributes

  #3 opened 5 years ago by rsdefever
  0