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@matteoferla knows something about this - link up with Tim and Jenke
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### Steps to reproduce the issue
```
$ spack spec -I lammps@20220623 %gcc@11.3.0 target=zen3 +kspace +manybody +molecule +opt +openmp-package +openmp +reaxff +kokkos ^kokkos +cuda +cuda_constexpr +c…
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compilation of gcc on ubuntu
(VM instance on GCP)
Compilation can be done with meson/ninja, or with make/cmake. Here is the complete installation procedure from a blank system.
````
Welcome …
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SVG rendering a molecule with a functional group does not always render the bond.
```java
@Test
void should_depict_functional_group_bonds() throws CDKException, IOException {
…
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Currently there is no way to draw a salt and this is quite annoying. People should take care to draw many molecules if needed.
We have different scenario:
- we draw a molecule.
- we paste a smile…
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**Steps to Reproduce:**
1. Call indigo.convert with following options:
> output_format: "chemical/x-daylight-smarts"
> struct: "↵ Ketcher 2172111 22D 1 1.00000 0.00000 0↵↵ 11 10 0 …
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![image](https://user-images.githubusercontent.com/3834812/175425261-caf1d32e-8d07-447c-a903-33cabdc4b3d1.png)
And why is it calling a copied version of the class named SmartXLogPDescriptor instead…
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### Steps to reproduce
In packages.yaml, having:
```
rocm-openmp-extras:
buildable: false
externals:
- spec: rocm-openmp-extras@5.7.1
prefix: /opt/rocm-5.7.1
```
is not en…
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Hi,
I was running coMD in VMD 1.9.3. The following error pops up and kills the process.
can't read "::comd::gpus_present": no such variable
can't read "::comd::gpus_present": no such variable
…