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inmosdef-hub/mbuild (press backspace or delete to remove)Bug summary
The testing suite we use includes a windows-latest test set, that is difficult to maintain because some of the
dependenceis (notably packmol) do not test specifically for windows and sometimes ...
CalCraven
- 2
- Opened 12 days ago
- #1226
As mentioned in #1205 I ve been throwing around some ideas and making some changes to improve the polymer building
experience with mBuild. With this, there are a few things to think about, so I m starting ...
2.0
feature
chrisjonesBSU
- Opened on Dec 6, 2024
- #1212
Bug summary
Trying to fix an issue in GMSO with loading benzene molecules from different sources. The print_hierarchy method and
children attribute seem to raise an error whenever they re accessed.
Code ...
- 2
- Opened on Nov 13, 2024
- #1206
This a thread where users/developers can post overall goals/features they would like to be supported in a second stable
version of mBuild.
Here are some ideas to get the discussion started:
- Faster ...
discussion
enhancement
feature
- 13
- Opened on Oct 31, 2024
- #1205
Describe the behavior you would like added to mBuild Need to make the jump to numpy 2.0. This should happen across all
of the MoSDeF packages. Here is a link to the migration guide.
Describe the solution ...
maintenance
- 2
- Opened on Oct 30, 2024
- #1204
Bug summary
What were you trying to do and what happened instead? Please copy and paste the stack output I was trying to take a
Random2DPattern of points, and place copies of my compounds across this ...
- Opened on Oct 8, 2024
- #1202
As the simulation engine writers are migrating from mBuild to GMSO, questions came up about how to handle particle-level
rigid IDs when adding HOOMD rigidy body support to GMSO.
@CalCraven and I believe ...
good first issue
- Opened on Oct 3, 2024
- #1200
Describe the behavior you would like added to mBuild A clear and concise description of what the proposed idea is.
Describe the solution you d like A clear and concise description of what you want to ...
askforarun
- 1
- Opened on Sep 26, 2024
- #1199
Bug summary
What were you trying to do and what happened instead? Please copy and paste the stack output
cpd = mb.load( CC(=O)Oc1ccccc1C(=O)O , smiles=True)
cpd.get_smiles()
This calls pybel and some ...
- 2
- Opened on Aug 19, 2024
- #1197
Bug summary
I had a compound with four ports to which I want to connect four functional groups. I obtained the names of the ports
initially, however, because of the reset_labels feature, the names of ...
jaclark5
- Opened on Aug 7, 2024
- #1194
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