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We should consider using https://coveralls.io/ or https://coverage.readthedocs.io/en/coverage-5.5/
or similar to show the coverage of our tests.
This will not only motivate us to write more tests…
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## Summary
I propose to add support for the `external pf/callback` fix type to be able to read and influence arrays other than `x` and `f`.
## Detailed Description
I am writing a coupling of …
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**Is your feature request related to a problem? Please describe.**
Hi, I am trying to run MD simulation for the decomposition of a compound with xtb. However, unlike lammps, xtb does not dump decompo…
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Dear Axel
I recently began to study graphene oxide in which I had epoxy groups (O bonded to two adjacent C). When I export data files for lammps, I noticed topotools gives O-C-C-O and C-O-O-C dihedra…
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***Here is a message posted on the LAMMPS mailing list from Daoud El Kadiri.***
*I am posting it here because I was unable to reproduce the problem on my end, and I am hoping that Daoud or someone el…
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## Summary
There seems to be a memory leak in the USER-MGPT package
## Type of Issue
Bug report
## Detailed Description (Enhancement Suggestion)
When running the example inputs for pair…
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**Summary**
The pair style `buck/coul/long/intel` reports wrong energies, which can lead to inaccurate calculations.
**LAMMPS Version and Platform**
29Oct2020 & 30Jul2021 on CentOS
**Expec…
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Hi,
I have a problem to combine dihedral_style and improper_style for both MOF and guest molecule. I want to calculate the mean square displacement for 1-phenylamine in UMCM-1. However, the bond styl…
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**Summary**
Using the pair_style granular damping mass velocity command in conjunction with fix wall gran command is not giving expected results.
Please see attached pdf for elaborate description.…
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## Expected behavior ##
Unscaled coordinates written with LAMMPS in a `lammpstrj` dump format should be parsed correctly.
## Actual behavior ##
The DumpReader Reader does not check what co…