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--- technical:recipes:openmm [2024-07-29 14:42] – bkang
+++ technical:recipes:openmm [2024-07-29 14:50] (current) – [VALET Package Definition] bkang
@@ Line 102: / Line 102: @@
 would be added to ''${WORKDIR}/sw/valet/openmm.vpkg_yaml''.
-With a properly-constructed package definition file, you can now check for your versions of TensorFlow:
+===== Using the Virtual Environment =====
+The versions of the virtual environment declared in the VALET package are listed using the ''vpkg_versions'' command:
 <code bash>
-[(it_nss:frey)@login00 ~]$ vpkg_versions tensorflow
+$ vpkg_versions openmm
 Available versions in package (* = default version):
-[/work/my_workgroup/sw/valet/tensorflow.vpkg_yaml]
+[/work/it_css/sw/valet/openmm.vpkg_yaml]
-tensorflow               TensorFlow Python environments
+openmm      openmm within a conda virtualenv
-* 2.2.0:gpu              2.2.0 with GPU support
+* 20240726  environment built July 26, 2024
-.3.0:intel,python3.8  2.3.0 with Python 3.8, Intel optimizations
+</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>