-
- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.0.0
Operating system and version: CentOS 7
## Expected Be…
-
I don't guess this is a bug, but the loop over 'max_shells' in ForceConstants._dipole_correction_init() is so slow as to be unusable ... is something wrong, or is this expected behavior? I have absolu…
-
4 treatments in total that got repeated 15 times per treatment:
- all the previous releases data (_all)
- only use the previous release (_incremental)
- use half of the train data to learn (_redu…
-
Dear developers,
When I try to download the **UPF** format pseudos for **NC FR (ONCVPSP v0.4), PBEsol** on pseudo-dojo.org, I get the wrong format (psp8 instead of UPF). Could you re-upload the pse…
-
### Your question:
A bioconda recipe I maintain caused some issues by using AVX instructions. The source code build script hard coded `-mavx` ignoring the default `-march` flag of `gcc` and `clang`, …
-
Hi,
I'm running gc3pie via the easybuild framework using the following configuration file
```
[resource/slurm]
enabled = yes
type = slurm
# use settings below when running GC3Pie on the cl…
-
The `pymatgen.util.serialization` module was removed in `pymatgen==v2023.1.9` (see this commit https://github.com/materialsproject/pymatgen/commit/dcf9e83dbd6ee80a99bd54b1a86da88898ba5cd3).
-
A nice feature of atomate2 is the universal workflows which can be run using multiple DFT calculators (e.g., elastic, phonon, defect workflows). As the number of DFT codes grows (currently including V…
-
hello
starting with 81dbc0fdb8646f90e1601f237e9eef8c8906cb8f until current master I'm unable to build critic2 with cmake/ninja and getting:
```
ninja: build stopped: multiple rules generate src…
-
In a freshly installed 23.04.03 version of Quantum Mobile, one cannot run pw.x. The PATH does not include it. An extra
export PATH="./.conda/envs/qespresso/bin:$PATH"
is needed. This probably …