psiresp

psiresp copied to clipboard

Hi, I am looking into assessing the quality of fit of the calculated ESP to the QM ESP. Is there a way to obtain the calculated ESP (eq. 1 in...

eva-not

multiple conformation RESP calculation returns validation error

2

I am testing psiresp to perform RESP calculation on a molecule with autogenerated conformatons, on a local qcfractal server. If I disable the conformer generation and do single conformation calculation,...

zd9999cs

Server calculation and python exit

1

**Expected behavior** The code should exit properly upon usage. **Actual behavior** The code runs smoothly but the process is killed "forrtl: error (78): process killed (SIGTERM)" after finishing server calculation....

Mino01

psiresp calculation on molecules (using example code) gets validation errors

1

I am testing using psiresp for our own molecules, some of which may be in slightly odd configurations as they're from transition states, so this error may be a result...

wg12385

Difficult to install psiresp in conda

1

**Expected behavior** `conda install -c conda-forge psiresp` lets me run everything as planned. **Actual behavior** It installs `qcfractal 0.11`, which is incompatible with `pydantic 1.9`. Not really sure why --...

lilyminium

**Expected behavior** The code was expected to work for a +1 formal charge molecule The IUPAC name of the molecule is (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside. Canonical SMILES: `"O[C@@H]1[C@@H](O[C@H](C[C@@H]1[NH3])O[C@H]1C[C@](O)(C(=O)CO)Cc2c(O)c3c(c(c12)O)C(=O)c1c(C3=O)cccc1OC)C"` **Actual behavior** There is...

Mino01

I found a typo in the documentation that should be **hf/6-31g***. _Setting up the job (https://psiresp.readthedocs.io/en/latest/examples/01_examples_resp_single_server.html#Setting-up-the-job)_ _Let’s first set up some job options. The typical method and basis set for...

Mino01

The documentation on how to implement the pre-configured RESP2 is poor. I would like to see an example showing the use of the RESP2 class to calculate RESP2 charges to...

Mino01

**Expected behavior** In the scenario that I know which molecules and atom indices I want to create charge constraints for, it's kind of a hassle to make them; I need...

lilyminium

psiresp.testing is a bad hack for patching QCFractal behaviour, making psiresp not quite independent. ~~Once the following issues are resolved, I need to check why I had to replace the...

lilyminium