Raphaël Robidas
Raphaël Robidas
Certain required arguments are not specified in the current SDK API documentation. For example, `wallet_send` and `account_send` do not display an `amount` field, although it would be required. There are...
When generating an InChI key for a molecule with incomplete valence (e.g., CH3 radical), `openbabel` always generates the InChI key corresponding to the molecule with additional hydrogens, even with the...
When running a flow (for example, [this one](https://abinit.github.io/abipy/flow_gallery/run_elastic.html)), the manager configuration seems to be read correctly, but the hardware limits are completely disregarded. I use the following `manager.yml` file: ```...
**Describe the bug** A small, but constant portion of growing string calculations I launch end up crashing with this exception: ``` Traceback (most recent call last): File "/home/robidasr/goldenv_3.11/lib/python3.11/site-packages/pysisyphus/intcoords/helpers.py", line 36,...
**Describe the bug** I am trying to use chemtools with ORCA output files. Looking at the code, I've seen that both .wfn and .mkl files are parsed. After using `orca_2aim`...
The documentation proposed to either save models using `tf.saved_model` or `tf.keras`. The first approach works, but saves a model that cannot be trained further (to my understanding). The second approach...
**Describe the bug** The use of LANL2DZ with heavy atoms (like `-cbs "Au=LANL2DZ"`) adds a request for the ECP `LANL2DZECP`, which doesn't exist. **To Reproduce** Use the command `ccinput orca...
**Description of the desired feature** TD-DFT calculations can be used to calculate UV-Vis spectra. This feature is supported in Gaussian, but not in ORCA. **Relevant documentation or examples** Refer to...
**Description of the desired feature** Intrinsic reaction coordinate (IRC) calculations generate the reaction pathway starting from the transition state. These calculations can be performed with most QM packages (such as...
**Is your improvement related to a problem? Please describe.** Some types of calculations can be combined in the same input file. For example, while it is possible to perform a...