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mosdef-hub
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mbuild
A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Fix Docker build
#1147
daico007
closed
10 months ago
1
Added extensions to savers doc string
#1146
CalCraven
closed
11 months ago
1
[pre-commit.ci] pre-commit autoupdate
#1145
pre-commit-ci[bot]
closed
11 months ago
1
Add new option for packing.solvate
#1144
daico007
closed
11 months ago
1
New treelib (1.7) mess up the print_hierarchy output
#1143
daico007
closed
9 months ago
0
Fix Treelib test
#1142
daico007
closed
1 year ago
1
CI failing
#1141
daico007
closed
1 year ago
0
revised load_xyz function
#1140
chrisiacovella
closed
1 year ago
2
Extensive memory usage for fill box
#1139
chrisiacovella
closed
1 year ago
0
Add to_rdkit functionality
#1138
chrisiacovella
closed
10 months ago
0
Add export to RDKIT to allow for chemdraw style visualization.
#1137
chrisiacovella
closed
10 months ago
7
[pre-commit.ci] pre-commit autoupdate
#1136
pre-commit-ci[bot]
closed
1 year ago
1
Turn off the infer_residues in compound.py
#1135
daico007
closed
1 year ago
2
Turn off the infer_residues when converting to pmd
#1134
daico007
closed
1 year ago
1
Improving performance in the gsd writer
#1133
chemicalfiend
closed
1 year ago
5
Bad smiles unit test failing
#1132
chrisjonesBSU
closed
1 year ago
3
Support GSD >= 2.9
#1131
chrisjonesBSU
closed
1 year ago
1
Incompatibility with GSD 3
#1130
daico007
closed
1 year ago
0
Turn off infer_residues for visualize step
#1129
daico007
closed
1 year ago
1
handle hoomd 4
#1128
daico007
closed
1 year ago
1
fixed freud bond issue
#1127
chrisiacovella
closed
1 year ago
2
HOOMD4 release
#1126
daico007
closed
1 year ago
5
Potential bug with freud_generate_bonds
#1125
daico007
closed
1 year ago
2
Improve of betacristabolite recipe
#1124
daico007
closed
3 months ago
2
Maintenance task
#1123
daico007
closed
1 year ago
1
Update Github actions
#1122
daico007
closed
1 year ago
0
Use list to store compound.children
#1121
daico007
closed
1 year ago
2
Fix lammps impropers docstring
#1120
daico007
closed
1 year ago
1
Minor Error in docstring
#1119
daico007
closed
1 year ago
1
Add 2d checkered pattern
#1118
daico007
closed
1 year ago
2
energy minimization and rigid models
#1117
chrisiacovella
opened
1 year ago
0
condense function gets "confused" when a molecule contains unbound particles
#1116
chrisiacovella
closed
1 year ago
0
Water box
#1115
chrisiacovella
closed
1 year ago
10
Speeding up add_bond.
#1114
chemicalfiend
closed
1 year ago
11
Update README
#1113
daico007
closed
4 months ago
0
Extend ordering of rb torsions written out from parmed structure
#1112
CalCraven
closed
1 year ago
1
Wrong atomtypes when saving compound
#1111
uppittu11
closed
1 year ago
3
Add testing for py3.10 and 3.11
#1110
daico007
closed
1 year ago
4
Reduce charge particle warnings; add static particle_charge method
#1109
chrisjonesBSU
closed
1 year ago
4
Add a function that will flatten a Compound, but group connected components
#1108
chrisiacovella
closed
1 year ago
0
speeding up add function for large compounds
#1107
chrisiacovella
closed
1 year ago
5
Readthedocs build fails for PR
#1106
daico007
closed
1 year ago
0
Attempt to fix readthedocs build
#1105
daico007
closed
1 year ago
2
Performance improvements for large compounds
#1104
chrisiacovella
closed
1 year ago
2
Add networkx to environment.yml
#1103
daico007
closed
1 year ago
1
Missing dependent
#1102
daico007
closed
1 year ago
0
FoyerError: Found no types for atom 0 (None) when saving LAMMPS file
#1101
JiaYuanChng
closed
1 year ago
1
ERROR when running CPM in triclinic box:
#1100
andresordorica
opened
1 year ago
2
[pre-commit.ci] pre-commit autoupdate
#1099
pre-commit-ci[bot]
closed
1 year ago
1
add "metal" Unit for Lammps
#1098
thangckt
closed
1 year ago
6
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