-
Hello,
I am trying to output the symmetries of the EOM-CCSD excited states. I was wondering if there is a way to do it similar to TDDFT mf.analyze(). The code I am running is the following.
`from py…
-
Hello! I am getting this error when I try to get the last version of the artifact at the non existent stage.
Let's say I have the following registry:
$ `gto show`:
```
╒═════════════════════…
-
### What happens?
Out of Memory Error: Failed to allocate block of 262144 bytes (bad allocation)
7500000rows table(less than 18Mb) join itself,OOM,
both in python and cli
![image](https://github…
-
```
What steps will reproduce the problem?
1. Set on-click event action to call quick action.
2. Click on a task in agenda widget, quick action opens
3. Click "completed".
4. Task does not dissapear o…
-
PySCF's eval_gto seems to be quite slow. Code for other methods doesn't call it frequently, so it hasn't been a bottleneck except in QMC. We can probably code it up in a faster way.
See https://pys…
-
Hi,
it bug with error:
ERROR: jump pos MUST be > 0, is -1, exiting (start 2, n 155)
ERROR: jump pos MUST be > 0, is -1, exiting (start 2, n 155)
Command:
gbr2ngc --input nuco-v-F_SilkS.gto --radi…
-
The keyword arguments in `UMP2.make_fno` do not include `nvir_act`, and so attempting FNO-UCCSD calculations leads to
```
TypeError: make_fno() got an unexpected keyword argument 'nvir_act'
```
…
-
Lightweight tags are created with simple `git tag TAGNAME` and doesn't contain information about creator, date, etc. GTO doesn't create them, but user can. They can register versions or promote someth…
-
d4ft crashes (works for H) when trying to use the larger basis sets (e.g. cc-pvdz) with the following error:
"...
File "/home/users/nus/sdale/git/d4ft/d4ft/integral/gto/cgto.py", line 76, in bui…
-
I'm wondering how I could create a metabolic model for an annotated genome?
```shell
rast-create-genome --scientific-name "Ochrobactrum sp." --genetic-code 11 --domain Bacteria --contigs /home/jo/…