-
Unfortunately, I think I saw this error rear its head again in commit 5e9134005d3ca013572979289ce00ec32038e4f1. It only occurred for the simulation with a very large number for the barostat attempt i…
-
I am attempting to reproduce the example in the "Usage" portion of the readme. Specifically I cannot load in a library using the method described in the readme i.e.
u238_multipole = WMP.WindowedMu…
-
Hi, I am posting this here as to my understanding it is an issue coming from `xobjects`. Feel free to move the issue to the appropriate repository should I be mistaken.
I am encountering a failure…
-
try update_p0c in multipole
-
I am newbie to Psi4 so I am probably doing something wrong.
I am trying to calibrate Psi4 with PySCF but getting quite different DFT energies for a simple LDA calculation on Ethane.
PySCF = -78.98…
-
Hi Toshiya,
Your code seems interesting to me. I found for `curvedsky` there is a function `curvedsky.bispec.bispec_norm(bn,bp,bstype='equi')`, I think one can compute other configurations of bispec…
-
Hello folks,
I am trying to obtain some multipoles using `psi4.gdma`. While using psi4 `1.6.1` I am able to run [this](https://github.com/psi4/psi4/blob/master/samples/gdma/gdma1/input.dat) exampl…
-
I've been trying to run the mesh2HRTF with a different evaluation grid but unfortunately it seems to fail. The error it throws is:
`Traceback (most recent call last):
File "/rds/general/user/kp1…
-
**Submitting author:** @tomkimpson (Tom Kimpson)
**Repository:** https://github.com/tomkimpson/RelativisticDynamics.jl
**Branch with paper.md** (empty if default branch):
**Version:** v0.1.2
**Editor…
-
Hello,
I recently used your Poltype2 code to parametrize an organic molecule, namely N-methylsulfamate. However, when I check the final.key file containing the parameters, I see comments that polty…