utilities:main
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utilities:main [2018/01/05 09:39] – daniel | utilities:main [2020/08/02 08:52] (current) – Add castep2force daniel | ||
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====== Utilities ====== | ====== Utilities ====== | ||
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- | The potfit/util directory | + | The '' |
[[utilities: | [[utilities: | ||
- | Convert a potfit configuration into an IMD checkpoint file. | + | Convert a potfit configuration into an IMD checkpoint file. |
[[utilities: | [[utilities: | ||
- | Convert a potfit configuration into a VASP POSCAR file. | + | Convert a potfit configuration into a VASP POSCAR file. |
[[utilities: | [[utilities: | ||
- | Prints a brief list of all configurations in a potfit config file. | + | Prints a brief list of all configurations in a potfit config file. |
[[utilities: | [[utilities: | ||
- | Create an analytic potential file for potift. | + | Create an analytic potential file for potift. |
[[utilities: | [[utilities: | ||
- | Plot an analytic potfit potential using gnuplot. | + | Plot an analytic potfit potential using gnuplot. |
[[utilities: | [[utilities: | ||
- | Creates a parameter file for //potfit// from scratch. | + | Creates a parameter file for //potfit// from scratch. |
+ | |||
+ | [[utilities: | ||
+ | Converts CASTEP .md files to potfit force files. | ||
[[utilities: | [[utilities: | ||
- | Converts vasp output (POSCAR, OUTCAR) to reference configuration data. | + | Converts vasp output (POSCAR, OUTCAR) to reference configuration data. |
+ | |||
+ | [[utilities: | ||
+ | Reads various properties of OpenKIM models and prints them. | ||
[[utilities: | [[utilities: | ||
A series of awk scripts to handle various tasks with potential files, like combining, appending, creating from analytical functions, generating from scratch, plotting, | A series of awk scripts to handle various tasks with potential files, like combining, appending, creating from analytical functions, generating from scratch, plotting, |
utilities/main.1515141599.txt.gz · Last modified: 2018/01/05 09:39 by daniel