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MBuild should be able to auto create buildOptions.txt from existing directories
then:
no buildOptions.txt will need to be shipped with MABE.
MBuild.py will auto create buildOptions.txt if none is…
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**Bug summary**
When trying to save to a PDB file, it returns a file without bonds.
**Code to reproduce the behavior**
Please include a code snippet that can be used to reproduce this bug.
…
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Howdy, this looks like great work. I would like to build what you have so far, but I'm running into issues with the process. Any chance you could outline the process?
I'm familiar with dev tools an…
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This looks pretty good. Did you create this using the mbuild recipe cookiecutter? It might be worthwhile to recreate this with the cookiecutter to get the formatting/CI/entrypoint consistent with othe…
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```
D:\fuzzing\TinyInst>git submodule update --init --recursive
Submodule 'third_party/mbuild' (https://github.com/intelxed/mbuild) registered for path 'third_party/mbuild'
Submodule 'third_party/x…
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We make our monomers as mbuild compounds, then save them as sdf files to create an openff Molecule to feed into espaloma. The atoms in our mol2 files are renamed to correspond to the espaloma atom typ…
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When I do a clean msbuild, it deletes these files so when the msbuild publishes to the output folder, these files are missing and the build is failing. It happens only in v5.8.172. It works in 5.6.160…
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~~~
>> mbuild -setup
>> mcc -m 파일.m
~~~
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**Bug summary**
Docstring says that the box arg defaults to `self.boundingbox`, but defaults to periodicity IRL. We should either use the bounding box or track the periodicity better when adding co…
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I'm still playing around, but here are some issues I found:
The `make` command fails with:
Step 2/5 : RUN addgroup mbuilds -g 20
---> Running in 20a3fe692185
addgroup: gid '20' in…