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| technical:recipes:vasp-6-darwin [2021-02-16 09:50] – [VALET Package Definition] anita | technical:recipes:vasp-6-darwin [2021-02-16 10:00] (current) – [Runtime environment] anita |
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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 |
| - cuda/11.1.1 | - cuda/11.1.1 |
| </file> | </file> |
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| saved at ''$VALET_PKG_DIR/vasp.vpkg_yaml''. | saved at ''$VALET_PKG_DIR/vasp.vpkg_yaml''. |
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| ==== Checking the definition file ==== | ==== Checking the definition file ==== |
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| 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 "$VALET_PKG_DIR/vasp.vpkg_yaml" |
| ~/sw/vasp/6.1.0/bin/vasp_std | ~/sw/vasp/6.1.0/bin/vasp_std |
| </code> | </code> |
| The ''vasp_std'' command is used //without a leading path// which implies that the shell with check directories in the ''$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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