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TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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Update electrostaticpotential.py #9

Closed hesam-a closed 2 years ago

hesam-a commented 2 years ago

When using MP2 for dma step for some reason Psi4 runs into an error saying "Orbital basis argument must not be empty". I added an individual line for setting the basis set instead of having it beside the qm method and it actually worked. Please let me know what you think about that change. I did it for both dma and esp step.

Best, Hesam

misterbrandonwalker commented 2 years ago

Hello,

It looks okay except the "espname=espnamelist[i]c" the c is typo?

Some sort of psi4 version issue maybe? My build is "psi4 1.3.2+ecbda83 py36h34e5639_1" I believe we are forcing "python=3.7 psi4=1.4.1+cd00f19" in the docs for installation however, so this is confusing to me.

hesam-a commented 2 years ago

Hi Brandon,  Yeah sorry that c is a typo. Regarding the psi4 version, I'm using what you put in the poltype installation guide. But I had this problem maybe from last year. This might totally fix it for everyone. Hesam

On Thursday, March 17, 2022, 05:53:30 PM EDT, Brandon Walker @.***> wrote:

Hello,

It looks okay except the "espname=espnamelist[i]c" the c is typo?

Some sort of psi4 version issue maybe? My build is "psi4 1.3.2+ecbda83 py36h34e5639_1" I believe we are forcing "python=3.7 psi4=1.4.1+cd00f19" in the docs for installation however, so this is confusing to me.

— Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

misterbrandonwalker commented 2 years ago

Okay I dont quite understand why it complains if outside vs inside the properties/gradient line but since its equivalent on my end I switched to your way and have updated the repo.