Calvin
Calvin
Hi, is it possible to run packages, like RMS, in Jupyter Notebook? Currently, when I use rmg_env as the kernel (linking to python) it cannot do ``` from pyrms import...
Hi. I have recently installed micromamba as my package manager and then installed in an environment called rmg_env `pyjulia` and `julia`. However, whenever I do ```python python -c "import julia;Julia.insta()...
Hi, I am using PyCharm for PyTest and I am not sure if this is correct to do but I set the env interpreter to python-jl. Now, when I attempt...
Hi, I am attempting to use PyCharm as my IDE debugger. In my code I call on PyJulia to import a package that our group created. However, after we attempt...
Hi, I posted this question to the PySCF group and I was directed to here in hopes of solving this issue Link: https://github.com/pyscf/pyscf/issues/2031 As you see, when I run PySCF...
AutoTST is not being maintained frequently and thus runs into environment issues due to package updates etc. This PR intends to rebuild the environment file and locking all versions of...
## Describe the bug The package 'descriptastorus' has had a recent fix in the naming convention for the attribute 'gibrat' - https://github.com/bp-kelley/descriptastorus/blob/86eedc60546abe6f59cdbcb12025a61157ba178d/descriptastorus/descriptors/dists.py#L207C1-L207C1 as in scipy they used to refer it...
Julia has been updated to 1.10.0 as of yesterday (2024/02/05). Since then, RMS fails to install. I get the reported error: ``` ┌ FiniteDiff → FiniteDiffStaticArraysExt │ ┌ Warning: CHOLMOD...
Due to acquiring a subscription to Azure, we need to update ARC to allow for the usage of Azure as well as ESS like QCHEM. Please see the list below...
This PR includes QChem as an adapter and also provides updates to the Molpro adapter