mosdef-hub mbuild issues

mosdef-hub / mbuild

A hierarchical, component based molecule builder

https://mbuild.mosdef.org

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170 stars 79 forks source link

issues

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Remove deprecated formats, update reader and writer backends

#1191 chrisjonesBSU opened 2 weeks ago
0
`mb.Compound.save()` feature returns a PDB file without bonds

#1190 Pablo-Pomares opened 1 month ago
1
Fix failing tests with latest version of packmol

#1189 CalCraven closed 1 month ago
4
Add warnings for deprecated file formats (protobuf, hoomdxml, Hoomd-Blue and LAMMPS simulation writers)

#1188 chrisjonesBSU closed 1 month ago
3
Add warnings for deprecated file formats (protobuf, hoomdxml, Hoomd-Blue and LAMMPS simulation writers)

#1187 chrisjonesBSU closed 1 month ago
3
Add Ruff to pre-commit

#1186 chrisjonesBSU opened 2 months ago
0
add variable in the box packing functions to allow more packmol iterations

#1185 bc118 closed 1 month ago
3
[pre-commit.ci] pre-commit autoupdate

#1184 pre-commit-ci[bot] closed 2 months ago
0
[pre-commit.ci] pre-commit autoupdate

#1183 pre-commit-ci[bot] closed 3 months ago
0
Floating point error converting .gro to .xyz

#1182 dyukovsm closed 3 months ago
1
[pre-commit.ci] pre-commit autoupdate

#1181 pre-commit-ci[bot] closed 3 months ago
1
Bump to python 3.12

#1180 CalCraven closed 2 months ago
11
CI failing for Windowns build

#1179 daico007 closed 3 months ago
1
Update README graphic

#1178 daico007 closed 3 months ago
1
Fix failing doc build

#1177 daico007 closed 3 months ago
1
[pre-commit.ci] pre-commit autoupdate

#1176 pre-commit-ci[bot] closed 3 months ago
1
Plugins error when creating anaconda environment with python 3.12

#1175 chrisjonesBSU closed 3 months ago
7
Error when Compiling Docs Locally

#1174 jaclark5 closed 3 months ago
2
Add option to reset child labels in Compound.remove()

#1173 jaclark5 closed 3 months ago
2
Loss of meaningful port names and labels

#1172 jaclark5 closed 3 months ago
0
Ability for Polymer Builder to connect ends for a loop

#1171 jaclark5 closed 3 months ago
0
Periodic polymer

#1170 jaclark5 closed 3 months ago
14
Attempt to fix docs build

#1169 daico007 closed 4 months ago
1
Documentation defines build.format.charmm_writer which does not exist

#1168 jaclark5 closed 4 months ago
2
[pre-commit.ci] pre-commit autoupdate

#1167 pre-commit-ci[bot] closed 5 months ago
1
Take into the forming of double bonds in Polymer builder

#1166 daico007 opened 5 months ago
0
[pre-commit.ci] pre-commit autoupdate

#1165 pre-commit-ci[bot] closed 5 months ago
1
[pre-commit.ci] pre-commit autoupdate

#1164 pre-commit-ci[bot] closed 6 months ago
1
Speed up json loader

#1163 daico007 closed 5 months ago
1
Performance loading from `.json` file

#1162 daico007 closed 5 months ago
0
[pre-commit.ci] pre-commit autoupdate

#1161 pre-commit-ci[bot] closed 7 months ago
1
Update deprecated syntax in CI.yml

#1160 daico007 closed 7 months ago
1
Issue with mbuild docs

#1159 daico007 closed 4 months ago
2
Added ability to adjust bead_size

#1158 jaclark5 closed 5 months ago
4
Ability to change bead size in visualization

#1157 jaclark5 closed 5 months ago
0
Cannot commit to Build instance

#1156 jaclark5 closed 7 months ago
1
fixed the tree print issue

#1155 GuiLingfeng closed 7 months ago
1
[pre-commit.ci] pre-commit autoupdate

#1154 pre-commit-ci[bot] closed 8 months ago
1
Add new default option for Compound.save()

#1153 daico007 closed 8 months ago
1
combining rule not read from xml file when saving a .top file

#1152 GuiLingfeng closed 7 months ago
4
[pre-commit.ci] pre-commit autoupdate

#1151 pre-commit-ci[bot] closed 8 months ago
1
`Compound.add` scale quite badly with big list

#1150 daico007 closed 8 months ago
0
Add `check_box_size` option for `add` method in `Compound.add()`

#1149 daico007 closed 8 months ago
3
[pre-commit.ci] pre-commit autoupdate

#1148 pre-commit-ci[bot] closed 9 months ago
1
Fix Docker build

#1147 daico007 closed 9 months ago
1
Added extensions to savers doc string

#1146 CalCraven closed 9 months ago
1
[pre-commit.ci] pre-commit autoupdate

#1145 pre-commit-ci[bot] closed 10 months ago
1
Add new option for packing.solvate

#1144 daico007 closed 9 months ago
1
New treelib (1.7) mess up the print_hierarchy output

#1143 daico007 closed 7 months ago
0
Fix Treelib test

#1142 daico007 closed 10 months ago
1