MaginnGroup mosdef_cassandra issues

MaginnGroup / mosdef_cassandra

MoSDeF compatible wrapper for Cassandra Monte Carlo code

MIT License

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issues

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Added the execution directory as parameter

#112 RaphaelRobidas opened 5 months ago
0
Negative pressures while running an example

#111 RaphaelRobidas closed 6 months ago
2
Simulation not running at all due to a KeyError in library_setup.py

#110 Pablo-Pomares opened 7 months ago
0
Use GMSO to generate MCF files

#109 emarinri closed 1 year ago
0
Migrate to GitHub Actions

#108 emarinri opened 1 year ago
0
Fix box size modified if run is within a loop

#107 emarinri closed 2 years ago
0
Allow the user to specify the number of fragments in a library.

#106 emarinri opened 2 years ago
0
Utilize networkx for ring fragment identification in mcfgen.py

#105 emarinri closed 2 years ago
0
mbuild box is passed by reference to system and then run

#104 GregorySchwing closed 2 years ago
2
Remove references to openbabel in docs

#103 rsdefever closed 3 years ago
0
Account for breaking changes in mbuild 0.11.0

#102 rwsmith7531 closed 3 years ago
0
Add support for Widom insertions

#101 rwsmith7531 opened 3 years ago
1
Add support for Widom insertions

#100 rwsmith7531 opened 3 years ago
0
Make `mixing_rule` a required argument for `mc.run`

#99 rsdefever opened 3 years ago
3
Serialize system/moveset?

#98 rsdefever opened 3 years ago
2
Add load_final_frame to analysis module to facilitate MC-MD workflows

#97 rsdefever opened 3 years ago
1
Add/midnight build

#96 rsdefever closed 3 years ago
0
Pin/mbuild

#95 rsdefever closed 3 years ago
2
Update AZP and docs now that foyer is on conda-forge

#94 rsdefever closed 3 years ago
0
Add error message if "-" is used in run_name.

#93 rsdefever closed 3 years ago
0
Fix version dunder in __init__.py and add to bumpversion.

#92 rsdefever closed 3 years ago
0
Modify restart function to not use system or moveset

#91 rsdefever closed 3 years ago
6
Change filename of restart from -rst ro _rst

#90 rmatsum836 closed 3 years ago
1
Addition of -rst in restart file names results in Cassandra error

#89 rmatsum836 closed 3 years ago
2
Add constrainmol support to meet bond length requirements

#88 rsdefever closed 3 years ago
8
Address fixed-bond-related challenges of starting simulation from a previously generated configuration

#87 rsdefever closed 3 years ago
1
Serialize system and moveset (and input file?) for restarts

#86 rsdefever closed 3 years ago
1
Update GCMC adsorption example to CIF + zeolite

#85 rsdefever closed 3 years ago
8
Remove spacing after each custom nb definintion in input file

#84 rmatsum836 closed 4 years ago
0
Pull version info from module level definition

#83 rsdefever closed 4 years ago
0
Add/bumpversion

#82 rsdefever closed 4 years ago
2
Add back in methane nvt example and Update Docs

#81 rmatsum836 closed 4 years ago
1
Update doc examples

#80 rsdefever closed 4 years ago
0
Update adsorption example to use zeolite with CIF file

#79 rsdefever closed 3 years ago
0
NVT example in docs fails in production environment

#78 rsdefever closed 4 years ago
2
Add unyts to docs in quickstart and runners sections

#77 rsdefever closed 4 years ago
1
List index out of range error in angle_style

#76 rsdefever opened 4 years ago
0
Production run won't read .out.chk with '-' within the file name.

#75 nealeellyson closed 3 years ago
1
Bump to 0.2.1

#74 rsdefever closed 4 years ago
0
Make unyt checking more robust and bug fixes

#73 rsdefever closed 4 years ago
2
Add kwarg for angle style

#72 rmatsum836 closed 4 years ago
3
Fix for writing restricted insertions to input file

#71 rmatsum836 closed 4 years ago
0
Bump to version 0.2.0

#70 rsdefever closed 4 years ago
2
Add default values to `print_valid_kwargs()`

#69 rmatsum836 opened 4 years ago
1
Add initial section about restricted insertions

#68 rmatsum836 opened 4 years ago
0
Debug codecov

#67 rsdefever closed 4 years ago
0
Update toctree to include keyword arguments page

#66 rsdefever closed 4 years ago
0
Continued doc updates

#65 rsdefever closed 4 years ago
0
Add ``unyt`` support to custom mixing rules

#64 rsdefever opened 4 years ago
2
Major additions to documentation

#63 rsdefever closed 4 years ago
0