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Let's add an integration test suite to BespokeFit.
BespokeFit has good unit-test coverage, but much of its behavior is non-local. The 0.2.0 release was broken because of a bug in ForceBalance which…
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Dear openff developers:
When fitting this molecule `O=C(N/C(N1CC2=CC(F)=C(F)C(F)=C2)=N\C3=CC4=CN(C)N=C4C=C3Cl)N(CC(NC)=O)C1=O`, the program always failed with the `default` workflow.
In this h…
kexul updated
2 years ago
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## Context
This is related to why #684 needed fixing, and hopefully some of the alchemical pains here will go away with #672
## Bug report
We noticed that the FIREMinimizationIntegrator applied t…
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**Describe the bug**
`Molecule.from_openeye(oemol)` correctly preserves SD tags if `oemol` is an `OEMol`, but not if it is an `OEGraphMol`.
I'm not exactly sure why this is happening. Note that th…
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**Describe the bug**
`Molecule.from_openeye()` silently adds hydrogens if they are implicit in [this line](https://github.com/openforcefield/openff-toolkit/blob/main/openff/toolkit/utils/openeye_wr…
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**Describe the bug**
When I tried read a list of molecules form an sdf file and try to apply the `.index` method (`list` method) I get an unexpected behavior.
It might be a minor issue but it wa…
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**Description**
I'm trying to use bespokefit to parametrise a sulfonamides molecule with xtb.
**Reproduction**
```
openff-bespoke executor run --smiles "c1ccc(cc1)CS(=O)(=O)N2CCC…
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I'm trying to repeat tutorial02, but I'm facing an issue when trying to obtain the estimated properties. The error message "AttributeError: 'float' object has no attribute 'unit'" is came up.
I att…
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### Comment:
The version of Packmol distributed through Conda seems to be outdated:
https://github.com/m3g/packmol/issues/49
lmiq updated
5 months ago
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**Description**
I installed openff-bespokefit, xtb-python and ambertools on our school HPC (I am from Shanghai Jiaotong University). But it was stuck in "lauching the bespoke executor" when I run t…