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- [ ] Phonon DOS
- [ ] Phonon Bandstructure
- [ ] F vs T
- [ ] Renormalized Phonon Bandstructure as a function of Temp
- [ ] Grüneisen parameter
- [ ] CTE
- [ ] LTC
- [ ] NAC + LRC correction
- [ ] Wo…
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This issue is to discuss a proposed feature of having energy component analysis in OpenMM. Peter mentioned that this would be a major architectural change in OpenMM and would take a long time to do -…
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We will need to implement advanced lineshapes---or at least more flexible lineshapes---for Issue #9. The lines are so broad that the pseudo-Voigt and even the *exact* Voigt profiles are no longer acc…
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Here is a planetary system which is unstable and violently disrupts itself over short timescale (thanks to @nchoksi4456 for providing this example). MERCURIUS fails at this problem and has energy erro…
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On v0.1.25 on OSX, I get the following error when computing gradients from the following jit-compiled function.
```python
import numpy as onp
import jax.numpy as np
from jax import grad, jit
…
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In general the Psi4 SCF solver is rather straightforward by just running through DIIS iterations until convergence is reached. Fortunately the `SCF` iterations have been moving Python side and doing a…
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Most of these items originated from the SCH / PCB review meeting with Bunnie Huang on October 14 2015, which was one day after the prototype (Rev --) boards were ordered. These changes are intended t…
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Hi,
I am running RBFE calculations and for some of the lambda windows I am getting the following error:
`raceback (most recent call last):
File "/home/administrator/anaconda3/envs/bss/share/…
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Copying from the alchemistry Slack channel from @davidlmobley:
We're having some issues with our work on binding mode sampling with NCMC (in BLUES), especially as we try to switch to the `AlchemicalN…
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For example `wrfout_d02_2010-01-29_22:20:00` is 52.6 GiB in size. This presents problems as our cloud backup solution only can handle 15 GiB files and we'd like to have all these on one filesystem at…