Colton Hicks

Docker Compose Template for Traefik Has Issues

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Great website, tutorial etc...! Thank you for providing this. I'd like to document my issues using the guide for setting up Traefik at https://dockerswarm.rocks/traefik/ to try and help others... Deploying...

## Description GDB .xyz files cannot be opened because they contain a 5th column (mulliken charges) and data after the usual xyz coordinates. This PR adds a catch-all to the...

[DISCUSSION] Reduce redundancy in model specifications

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**Is your feature request related to a problem? Please describe.** As I've worked through compute implementations of single point calculations and the optimization procedures in `qcengine` I've found some redundancies...

Get compute program from InputSpecification instead of keywords for b…

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…erny optimizer ## Description Closes #302 ## Changelog description Get qc program from QCInputSpecification keywords (contains keywords for the compute engine) instead of OptimizationInput keywords (keywords specific to the `berny`...

[SUGGESTION] berny procedure engine specification change

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**Is your feature request related to a problem? Please describe.** The `BernyProcedure` currently gets the compute engine to use from the keywords dictionary used to define keywords for the optimization...

GCP .get_version() method raises exception when running `qcengine info`

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**Describe the bug** The `.get_version()` method on the `gcp` program raises an exception if the program is not found. **To Reproduce** `qcengine info` produces the following exception: ``` ❯ qcengine...

qcengine info psi4 harness raises exception if system uses pyenv

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**Describe the bug** Running `qcengine info` raises the following error if a system has installed python versions using `pyenv`. ``` ❯ qcengine info >>> Version information QCEngine: v0.18.0+1.g02aa5ef QCElemental: v0.18.0...

Can't build image. To repro: - Close the repo - run `docker build -t docker-ib-gateway .` Get this output: The command '/bin/sh -c wget -O jts4launch.jar -q https://www.interactivebrokers.com/java/classes/jts4launch.jar && wget...

[BUG] Logging configuration update causes issue in default case of no logging configured

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The first few lines of `run_json.geometric_run_json` update `logging.config.fileConfig`; however, if no configuration is set, i.e., no formatters are already configured, this code raises an exception. Using `qcengine` to execute a...

Added ability for .json() to accept kwargs. model.json() can now crea…

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…te a pretty string with .json(indent=4) ## Description The current implementation of `serialize` does not accept generic `kwargs`, so we loose the basic ability to modify serialized output, like pretty...