Issues
- 1
- 3
- 0
Add Ruff to pre-commit
#1186 opened by chrisjonesBSU - 0
Ability for Polymer Builder to connect ends for a loop
#1171 opened by jaclark5 - 1
Floating point error converting .gro to .xyz
#1182 opened by dyukovsm - 2
Error when Compiling Docs Locally
#1174 opened by jaclark5 - 0
Loss of meaningful port names and labels
#1172 opened by jaclark5 - 0
Update README
#1113 opened by daico007 - 1
CI failing for Windowns build
#1179 opened by daico007 - 7
- 2
Issue with mbuild docs
#1159 opened by daico007 - 2
- 0
Take into the forming of double bonds in Polymer builder
#1166 opened by daico007 - 0
Performance loading from `.json` file
#1162 opened by daico007 - 0
Ability to change bead size in visualization
#1157 opened by jaclark5 - 1
Cannot commit to Build instance
#1156 opened by jaclark5 - 0
New treelib (1.7) mess up the print_hierarchy output
#1143 opened by daico007 - 4
- 0
`Compound.add` scale quite badly with big list
#1150 opened by daico007 - 0
Add to_rdkit functionality
#1138 opened by chrisiacovella - 0
CI failing
#1141 opened by daico007 - 0
Extensive memory usage for fill box
#1139 opened by chrisiacovella - 5
Improving performance in the gsd writer
#1133 opened by chemicalfiend - 11
Speeding up add_bond.
#1114 opened by chemicalfiend - 0
Incompatibility with GSD 3
#1130 opened by daico007 - 3
Bad smiles unit test failing
#1132 opened by chrisjonesBSU - 0
condense function gets "confused" when a molecule contains unbound particles
#1116 opened by chrisiacovella - 2
Potential bug with freud_generate_bonds
#1125 opened by daico007 - 5
HOOMD4 release
#1126 opened by daico007 - 0
Update Github actions
#1122 opened by daico007 - 1
Minor Error in docstring
#1119 opened by daico007 - 0
energy minimization and rigid models
#1117 opened by chrisiacovella - 0
Readthedocs build fails for PR
#1106 opened by daico007 - 3
Wrong atomtypes when saving compound
#1111 opened by uppittu11 - 0
Add a function that will flatten a Compound, but group connected components
#1108 opened by chrisiacovella - 2
Performance improvements for large compounds
#1104 opened by chrisiacovella - 0
Missing dependent
#1102 opened by daico007 - 2
ERROR when running CPM in triclinic box:
#1100 opened by andresordorica - 1
- 0
- 0
Plot hierarchy of a compound
#1096 opened by chrisiacovella - 1
- 0
Cassandra mcf writer uses fewer decimal places for LJ parameters than other writers.
#1093 opened by rwsmith7531 - 0
OpenBabel energy minimization fails if Compound.name does not contain an element symbol
#1077 opened by chrisiacovella - 0
- 3
Compound.bonds() performance prohibitively slow as system size increases
#1082 opened by chrisiacovella - 5
Different behavior in `fill_box` and `fill_region`. `fill_region` errors when using a list of Compounds
#1080 opened by chrisjonesBSU - 0
lammpsdatawrite prevent scaling of LJ unit charges
#1085 opened by jaclark5 - 0
Cannot number compounds in write_lammpsdata
#1072 opened by jaclark5 - 9