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cdsgroup / resp

A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
BSD 3-Clause "New" or "Revised" License
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Conda installation fails on example #17

Closed rsdefever closed 3 years ago

rsdefever commented 4 years ago

It appears that the conda installation of resp may be out of date. I tried installing psi4 and resp into a new conda environment as follows:

 conda create --name resp psi4 resp -c psi4

However, when I try to run the example in example1.py, I get the following error:

Traceback (most recent call last):
  File "example1.py", line 21, in <module>
    charges1 = resp.resp([mol], options)
  File "/Users/user/anaconda3/envs/resp-fail/lib/python3.7/site-packages/resp/driver.py", line 61, in resp
    options = {k.upper(): v for k, v in sorted(options_list[0].items())}
KeyError: 0

Installing psi4 from conda and resp from source works just fine.

loriab commented 4 years ago

Unless you knowingly prefer psi4 v1.3, please give your conda create command a try with -c psi4/label/dev instead of -c psi4. That combination I know was working for the test suite python -c "import resp, sys; sys.exit(resp.test('long'))" as of last week.

Sounds like I should check up on compatibility with both master and v1.3 and whether those examples get tested regularly. But the above should get you working for now

rsdefever commented 4 years ago

Apologies; I did a poor job of describing the issue and I didn't fully understand what was happening.

It appears that the version of resp distributed on conda is 0.8.1. The GH version is currently at 1.0. I was using the GH example1.py code to get my feet on the ground. However, there were some changes between 0.8.1 and 1.0 that cause the current version of the example to be incompatible with 0.8.1 and cause the above-reported error.

Your instructions

python -c "import resp, sys; sys.exit(resp.test('long'))"

indeed work with -c psi4/label/dev.

Sorry for the confusion.

loriab commented 4 years ago

No problem. I definitely need to rebuild the conda package so thanks for the alert. Glad you've got a setup working for now.

rsdefever commented 4 years ago

I'll let you decide if you prefer to close out the issue or leave it open as a reminder for yourself. Thanks again.

loriab commented 3 years ago

I did repackage resp a few weeks ago at the 1.0 version, so closing this out. Please reopen or start a new issue if problems continue.