technical:recipes:vasp-6-darwin

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technical:recipes:vasp-6-darwin [2021-02-16 09:48] – [Installation] anitatechnical:recipes:vasp-6-darwin [2021-02-16 10:00] (current) – [Runtime environment] anita
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 </code> </code>
  
-The ''%%--%%backup=numbered'' option specified ensures that if executables already exist in the install location, they will be renamed with a numbered file extension rather than being simply replaced by the new copy.  If, for some reason, the old executable needs to be restored, the backup can be renamed to effect that change.+The ''%%--%%backup=numbered'' option ensures that if executables already exist in the install location, they will be renamed with a numbered file extension rather than being simply replaced by the new copy.  If, for some reason, the old executable needs to be restored, the backup can be renamed to effect that change.
  
 The ''-C'' option checks if the source and destination files differ, and only performs the copy operation if they do. The ''-C'' option checks if the source and destination files differ, and only performs the copy operation if they do.
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 [user@login00.darwin ~]$ VALET_PKG_DIR=~/.valet ; VALET_PKG_DIR_MODE=0700 [user@login00.darwin ~]$ VALET_PKG_DIR=~/.valet ; VALET_PKG_DIR_MODE=0700
 </code> </code>
-versus an installation made for an entire workgroup, which would store package definition files in ''$WORKDIR/sw/valet''+versus an installation made for an entire workgroup, which would store the VALET package definition files in ''$WORKDIR/sw/valet''
 <code bash> <code bash>
 [user@login00.darwin ~]$ VALET_PKG_DIR="$WORKDIR/sw/valet" ; VALET_PKG_DIR_MODE=2770 [user@login00.darwin ~]$ VALET_PKG_DIR="$WORKDIR/sw/valet" ; VALET_PKG_DIR_MODE=2770
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 It is a good idea to specify which version definition should act as the default.  This yields the following package definition file It is a good idea to specify which version definition should act as the default.  This yields the following package definition file
-<file vasp.vpkg_yaml>+ 
 +<file yaml vasp.vpkg_yaml>
 vasp: vasp:
     prefix: /home/user/sw/vasp     prefix: /home/user/sw/vasp
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                 - cuda/11.1.1                 - cuda/11.1.1
 </file> </file>
 +
 saved at ''$VALET_PKG_DIR/vasp.vpkg_yaml''. saved at ''$VALET_PKG_DIR/vasp.vpkg_yaml''.
  
 ==== Checking the definition file ==== ==== Checking the definition file ====
  
-The package definition file can be syntax-checked:+The package definition file can be checked for proper syntax using the VALET command ''vpkg_check'':
 <code bash> <code bash>
 [user@login00.darwin ~]$ vpkg_check "$VALET_PKG_DIR/vasp.vpkg_yaml" [user@login00.darwin ~]$ vpkg_check "$VALET_PKG_DIR/vasp.vpkg_yaml"
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 ~/sw/vasp/6.1.0/bin/vasp_std ~/sw/vasp/6.1.0/bin/vasp_std
 </code> </code>
-The ''vasp_std'' command is used //without a leading path// which implies that the shell with check directories in the ''$PATH'' environment variable for an executable with that name.  If a different version/variant of **vasp** is chosen, the command would still be ''vasp_std'' but the shell would find it at a different location.  This abstraction (no full paths to executables) makes it easier to alter complex job scripts by simply changing which variant is added using ''vpkg_require''.+The ''vasp_std'' command is used //without a leading path// which implies that the shell will check directories in the ''$PATH'' environment variable for an executable with that name.  If a different version/variant of **vasp** is chosen, the command would still be ''vasp_std'' but the shell would find it at a different location.  This abstraction (no full paths to executables) makes it easier to alter complex job scripts by simply changing the variant of **vasp** added using ''vpkg_require''.
  
  
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  • Last modified: 2021-02-16 09:48
  • by anita