-
-
Hi,
I REALLY like this benchmark.
So much so that I plan to (most likely) use its results to make roofline plots in an upcoming paper (I will cite it as shown in README).
However, I am havi…
-
### Steps to reproduce the issue
```console
$ spack install openmpi@3.1.5 %gcc@8.4.0 fabrics=verbs
==> Error: ProcessError: Command exited with status 2:
'make' '-j16'
4 errors found in b…
-
When using H+ as the compound in a SAPT calculation it crashes with a divide by zero error:
```
File "/var/spool/slurm/d/job333055/slurm_script", line 21, in
myener = psi4.energy("sapt2+…
-
Hello, everyone, this issue seems to be a variant of issue #17, where magnitude values are infinite. Is it possible to handle this case when sanitizing the values ? Example input file attached. Thanks…
-
Hi,
I have compiled from the sources the latest version of AutoDock-GPU on the Leonardo cluster.
I have compiled two versions.
The first with DEVICE= CUDA and NUMWI=256 and the second with DEVICE=O…
-
This is a part of the JOSS review outlined in https://github.com/openjournals/joss-reviews/issues/1493.
The following fails:
```r
library(sluRm)
Slurm_lapply(1, function(x) x*2)
# Error in sp…
-
Hello, when running the example code:
```python
import os
os.environ['LEPHAREDIR']='/path/to/my/preferred/directory/'
# You must import lephare after setting the variables
import lephare as lp
…
-
Hello, when running the inform procedure with a Parquet input file, I get the following error:
```
(base) [henrique.almeida@loginapl01 henrique.almeida]$ rail-train -a tpz train3.pq estimator_tpz.…
-
Hello, I'm currently trying to track a memory leak when executing estimations and, when compiling the lephare C++ library with the address sanitizer active, I'm receiving the following error:
```
…