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exercises:2018_uzh_cmest:stm [2018/11/06 09:45] – [Geometry optimization] abussyexercises:2018_uzh_cmest:stm [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ===== Preparation ===== ===== Preparation =====
  
-  * On the server is a package for you to unpack (hohoho ;-)), containing a number of input files. Run the following in a new and empty directory: <code>tar xf /users/tiziano/CHE437_ex7.tar.gz</code> +  * On the server is a package for you to unpack, containing a number of input files. Run the following in a new and empty directory: <code>tar xf /users/tiziano/CHE437_ex7.tar.gz</code> 
-  * The scripts are contained in yet another python package: <code>pip install --user https://github.com/ltalirz/asetk/archive/master.zip</code>... and since you have setup the path variable in [[exercises:2017_uzh_cmest:phonon_calculation|a previous exercise]], you should now have the following new commands available: ''stm.py'', ''cube-plot.py'', ''cp2k-sumbias.py''. If the installation fails, make sure that you do **not** have the CP2K module loaded: ''module list'' should return an empty list. To explicitly unload the CP2K module, run ''module unload cp2k''.+  * The scripts are contained in yet another python package: <code>pip2 install --user https://github.com/ltalirz/asetk/archive/master.zip</code>... and since you have setup the path variable in [[exercises:2017_uzh_cmest:phonon_calculation|a previous exercise]], you should now have the following new commands available: ''stm.py'', ''cube-plot.py'', ''cp2k-sumbias.py''. If the installation fails, make sure that you do **not** have the CP2K module loaded: ''module list'' should return an empty list. To explicitly unload the CP2K module, run ''module unload cp2k''.
  
 ===== Geometry optimization ===== ===== Geometry optimization =====
exercises/2018_uzh_cmest/stm.1541497544.txt.gz · Last modified: 2020/08/21 10:14 (external edit)