-
I have a tentative version working both with QM and with QM/MM (CPMD+Gromos). When it will be more seriously debugged, I will merge it in master.
-
Hi,
I am facing this error while installing CPMD-
"gfortran: error: /storage3/gayatrip/CPMD/modules/Gromos/coordsz.mod.F90: No such file or directory"
Could you please guide me how to resolve thi…
-
Currently spack does not support the following packages, all of these packages are installed outside of Spack at Cori, we would like to get support for these packages if possible.
- [ ] cpmd https://…
-
As suggested by @foeroyingur lets try to meet!
https://terminplaner6.dfn.de/en/p/7fe86592c47e7fd1d034b8db279f561d-93544
Best
Tobias
-
Use alchemy to give the initial density for an orbital-free DFT run. Application: solvent mixtures. Observable: g(r).
-
Is only CPMD 4.3 distributed under the MIT license?
Can access be granted to earlier versions of CPMD downloaded from CPMD.org?
John J. Low
Argonne National Laboratory
jjlow updated
9 months ago
-
I am facing an issue while installing CPMD 4.3. I have all the Gromos files required for its installation with qmmm flag except the .F90 files mentioned in QMMM_SOURCE. Could you please guide me on ho…
-
Hi, thanks for developing this great package, I got an error when I run **DiffChIPL**, can you give some advice? Thank you!
```
> resA = DiffChIPL(cpmD, design0, group0 = group)
Error in model.fr…
-
Per discussion in the 2nd community meeting, the community is moving forward to a new github project at:
https://github.com/OpenCPMD
All further community driven developments will happen at
https:/…
-