Q-Chem Memory Allocation about autode HOT 3 OPEN

I've attached an input file with mem_total specified. I made a quick fix in the QChem.py wrapper by just inserting

    # Q-Chem defines the total memory for the whole calculation, not
    # per core
    
    total_mem = int(Config.max_core.to("MB") * calc.n_cores)
    self.write(f"mem_total {total_mem}")

inside the add_rem_block function.

I was in the process of submitting a pull request with this addition but I'm having trouble with the pip install '.[dev]' step in the Guidelines for Pull Requests (https://duartegroup.github.io/autodE/dev/contributing.html). If I continue to have problems with this I'll submit a new issue.

lA8OEW_ll_ad_2-11_7-11_hess_qchem.txt

from autode.

Thanks @asterlingchem – would you mind providing a sample input file where it's specified correctly, so I don't mess up the implementation? thanks 😄

from autode.

Created a PR: #275

I was in the process of submitting a pull request with this addition but I'm having trouble with the pip install '.[dev]' step in the Guidelines for Pull Requests

Just tried this and it works okay for me – hmm. What error do you get?

from autode.