technical:recipes:deepmd

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technical:recipes:deepmd [2024-08-18 11:16] – [Building DeepMD] bkangtechnical:recipes:deepmd [2024-08-18 11:30] (current) – [Using the Virtual Environment] bkang
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 The new virtual environment can easily be added to your login shell and job runtime environments using VALET. 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:+Assuming the workgroup does //not// already have a DeepMD VALET package definition, the following text:
  
-<file openmm.vpkg_yaml>+<file deepmd.vpkg_yaml>
 openmm: openmm:
-    prefix: /work/my_workgroup/sw/openmm +    prefix: /work/my_workgroup/sw/deepmd 
-    description: openmm within a conda virtualenv+    description: deepmd within a conda virtualenv
     flags:     flags:
         - no-standard-paths         - no-standard-paths
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           success: 0           success: 0
     versions:     versions:
-          "20240726": +          "20240818": 
-              description: environment built July 26, 2024+              description: environment built August 18, 2024
               dependencies:               dependencies:
                   - anaconda/2024.02                   - anaconda/2024.02
 </file> </file>
  
-would be added to ''${WORKDIR}/sw/valet/openmm.vpkg_yaml''.+would be added to ''${WORKDIR}/sw/valet/deepmd.vpkg_yaml''.
  
 ===== Using the Virtual Environment ===== ===== Using the Virtual Environment =====
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 <code bash> <code bash>
-$ vpkg_versions openmm+$ vpkg_versions deepmd
  
 Available versions in package (* = default version): Available versions in package (* = default version):
  
-[/work/it_css/sw/valet/openmm.vpkg_yaml] +[/work/it_css/sw/valet/deepmd.vpkg_yaml] 
-openmm      openmm within a conda virtualenv +deepmd      deepmd within a conda virtualenv 
-* 20240726  environment built July 26, 2024+* 20240818  environment built August 18, 2024
 </code> </code>
  
-You can import openmm, activating the virtual environment is accomplished using the ''vpkg_require'' command (in your login shell or inside job scripts):+You can import deepmd, activating the virtual environment is accomplished using the ''vpkg_require'' command (in your login shell or inside job scripts):
  
 <code bash> <code bash>
-$ vpkg_require openmm/20240726+$ vpkg_require deepmd/20240818
 Adding dependency `anaconda/2024.02` to your environment Adding dependency `anaconda/2024.02` to your environment
-Adding package `openmm/20240726` to your environment+Adding package `deepmd/20240818` to your environment
 (/work/it_css/sw/openmm/20240726)$ python (/work/it_css/sw/openmm/20240726)$ python
 ~/conda-envs/my-sci-app/20201102/bin/python3 ~/conda-envs/my-sci-app/20201102/bin/python3
  • technical/recipes/deepmd.1723994178.txt.gz
  • Last modified: 2024-08-18 11:16
  • by bkang