[qcsubmit] 0.0.0

[j-wags]

To install:

conda create -n temp_qcsubmit -c conda-forge -c omnia/label/rc -c omnia -c openeye qcsubmit
conda activate temp_qcsubmit
pip install basis_set_exchange

Works for me on mac, fails with a version/git error on Linux.

@jthorton, could you try out the installation steps above and let me know if this works to your satisfaction (especially on Linux, if you have a machine available)?

[jthorton]

@j-wags Thanks for putting this together! it's working on mac and Linux for me with all tests passing. Is there a way to get the basis_set_exchange package included in the install as well?

[j-wags]

I've tried making a few changes to bring this in line with how Perses gets built. I also tried a few ways to pip install basis-set-exchange (such as ${PYTHON} -m pip install basis-set-exchange and vanilla pip install basis-set-exchange, with and without quotes around the package name). It keeps failing with a "package not found" error.

ERROR: Could not find a version that satisfies the requirement basis-set-exchange (from versions: none)
ERROR: No matching distribution found for basis-set-exchange

To reproduce, make an environment with conda-build and run the build_local.sh script in qcsubmit.