-
I can see that in the Quasi-Harmonic Approximation job, there is no structure minimisation done for each of the strained structures, which gives wrong displacement fields. I did a small calculation in…
-
Hi,
for DFT calculations with QCxMS it would be nice to allow for different grid settings in the qcxms.in settings file.
Reason, the DFT grid size controls accuracy, but also speed.
So for speed…
-
I opened this issue to discuss if and how to split the new Lomap code developed so far.
(1) As discussed by emails Lomap should work as terminal application and API. I decided to merge these two par…
-
## Agenda+: Reviewing remaining PRs on the Working Group that are labeled Call for Consensus
Our goal here is to review Calls for Consensus and close PRs on the Working Group charter, with the int…
-
Hello,
I have tried to install the gmx-mmpbsa program today. First I have installed Ambertools by conda command, then mpirun (which I already have), then I have tried to test if program is working…
-
There seems to be an error when attempting to run the D03 demo_gycosylator file. There is an AttributeError reported that says 'NoneType' object has no attribute 'getResnames', starting on line 69 of …
-
There is an exception when trying to use `csdmatter` with On/Off observations generated with `csphagen`. The problems seems to be related to the fact that the container of the models is missing(?)
-
**Submitting author:** @Evmoerman (Evgeny Moerman)
**Repository:** https://gitlab.com/moerman1/fhi-cc4s
**Branch with paper.md** (empty if default branch):
**Version:** 1.0.1
**Editor:** @rkurchin
*…
-
On nuget it says the license is LGPL:
https://www.nuget.org/packages/NetTopologySuite.IO.ShapeFile/
While NTS itself is BSD3:
https://www.nuget.org/packages/NetTopologySuite/
Will the license of…
-
raised by @jameswurster:
The good news is that all my commits now pass the MPI testsuite.
The bad news is that I think we are hiding a bug rather than actually fixing it. Specifically, I had to…