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--- technical:recipes:openmm [2024-07-29 14:09] – [Create OpenMM Virtualenv] bkang
+++ technical:recipes:openmm [2024-07-29 14:50] (current) – [VALET Package Definition] bkang
@@ Line 15: / Line 15: @@
 These commands create any missing directories.  All directories created will have group-write and -inherit permissions.
-===== Create OpenMM Virtualenv =====
+===== Create Virtualenv =====
 The Python distribution will form the basis for the anaconda virtualenv, so add it to the environment:
@@ Line 50: / Line 50: @@
 </code>
+Before building and installing OpenMM the environment needs to be activated:
+<code bash>
+$ conda activate $WORKDIR/sw/openmm/20240726
+(/work/it_css/sw/openmm/20240726)$
+</code>
+===== Building OpenMM =====
+With the new virtual environment activated, we can now build OpenMM.
+<code base>
+(/work/it_css/sw/openmm/20240726)$ conda install -c conda-forge openmm
+Solving environment: done
+    :
+Proceed ([y]/n)? y
+    :
+Preparing transaction: done
+Verifying transaction: done
+Executing transaction: \ By downloading and using the CUDA Toolkit conda packages, you accept the terms and conditions of the CUDA End User License Agreement (EULA): https://docs.nvidia.com/cuda/eula/index.html
+done
+</code>
+===== VALET Package Definition =====
+The new virtual environment can easily be added to your login shell and job runtime environments using VALET.
+Assuming the workgroup does //not// already have a OpenMM VALET package definition, the following text:
+<file openmm.vpkg_yaml>
+openmm:
+    prefix: /work/my_workgroup/sw/openmm
+    description: openmm within a conda virtualenv
+    flags:
+        - no-standard-paths
+    actions:
+        - action: source
+          script:
+              sh: anaconda-activate-2020.sh
+          order: failure-first
+          success: 0
+    versions:
+          "20240726":
+              description: environment built July 26, 2024
+              dependencies:
+                  - anaconda/2024.02
+</file>
+would be added to ''${WORKDIR}/sw/valet/openmm.vpkg_yaml''.
+===== Using the Virtual Environment =====
+The versions of the virtual environment declared in the VALET package are listed using the ''vpkg_versions'' command:
+<code bash>
+$ vpkg_versions openmm
+Available versions in package (* = default version):
+[/work/it_css/sw/valet/openmm.vpkg_yaml]
+openmm      openmm within a conda virtualenv
+* 20240726  environment built July 26, 2024
+</code>
+You can import openmm, activating the virtual environment is accomplished using the ''vpkg_require'' command (in your login shell or inside job scripts):
+<code bash>
+$ vpkg_require openmm/20240726
+Adding dependency `anaconda/2024.02` to your environment
+Adding package `openmm/20240726` to your environment
+(/work/it_css/sw/openmm/20240726)$ python
+~/conda-envs/my-sci-app/20201102/bin/python3
+Python 3.12.4 | packaged by conda-forge | (main, Jun 17 2024, 10:23:07) [GCC 12.3.0] on linux
+Type "help", "copyright", "credits" or "license" for more information.
+>>> import openmm as mm
+>>>
+</code>