Orcalib Install

orcalib,Servers & VMs

April 16, 01:06 PM April 16, 01:07 PM

Workflow to build and update ORCA in a single instance. 

Step 1: Create and change to a temp directory (optional but nice for organization)

Step 2: Clone a fresh copy of the repository to make sure it's clean. This uses git ssh, but could be replaced with the HTTPS URL

Step 3: I switch to a conda build environment I previously created, but could be created first with the following if you haven't done so:

The '-n' flag will set the name to 'build', the '-c' command will make the environment with the conda-forge package repository present, and two packages will be installed: python with some version, and conda-build

Step 4: Activate the new environment

Step 5: We can then use the conda-build command to compile the package

Step 6: Next, we can update the shared environment from the resultant 'channel'

Also, make sure if you have multiple environments to install to, that you check for the Python version you built the orcalib library from, and check the absolute path to change to whatever environment you dump that orcalib library into.

Make sure afterwards you do "conda list" and check for the version you wanted. Tracie Nielson will have named the version she wants, and it should match.