-
**Description**
I tried to run bespokefit with xTB and psi4 but the optimisation failed for this cpmd.
**Reproduction**
```
openff-bespoke executor run --smiles "c1cc(cc(c1)NC2CC…
-
**Description**
So I want to use bespokefit to parameterised like 50 cpmds. I use `openff-bespoke executor launch` to launch an executor and then use `openff-bespoke executor submit` to submitted t…
-
DOES ANYONE HAVE THE PSEUDO POTENTIAL IODINE martin troullier PBE for CPMD ?
-
calc/cpmd/cpmd_print.c:247:36: warning: duplicated 'if' condition [-Wduplicated-cond]
calc/cpmd/cpmd_print.c:251:36: warning: duplicated 'if' condition [-Wduplicated-cond]
Source code is
i…
-
https://mp.weixin.qq.com/s/3lgYngY5Ui0EID-320Zasw
ixxmu updated
6 months ago
-
github.com/cockroachdb/pebble/internal/metamorphic.TestMeta [failed](https://teamcity.cockroachdb.com/buildConfiguration/Cockroach_Nightlies_Pebble_Metamorphic/12999585?buildTab=log) with [artifacts](…
-
Hi,
I am trying to get your example code to work on my own data. I am getting this error. Any idea what is wrong?
**> resA = DiffChIPL(cpmD, design0, group0 = group )
Error in model.frame.default…
-
For any questions relating to how/why/ ... Or anything you don't know where to ask.
For bug, suggestion, ... please open [seperate issue](https://github.com/arose/nglview/issues/new)
hainm updated
5 months ago
-
Hello,
Am getting error while using the following configuration script to install CPMD on CentOS ver-7 cluster, (LINUX-INTEL-INTELMPI). Can you please help?
#INFO#
#INFO# Configuration for Linu…
-
Hello CPMD developers:
Might I request access for cpmd2cube.x source code, so that I can compile on our cluster.
Thanks,
Deep