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Diffstat (limited to 'science/py-hiPhive/pkg-descr')
| -rw-r--r-- | science/py-hiPhive/pkg-descr | 5 |
1 files changed, 5 insertions, 0 deletions
diff --git a/science/py-hiPhive/pkg-descr b/science/py-hiPhive/pkg-descr new file mode 100644 index 000000000000..34337fd0cef4 --- /dev/null +++ b/science/py-hiPhive/pkg-descr @@ -0,0 +1,5 @@ +hiPhive is a tool for efficiently extracting high-order force constants from +atomistic simulations, most commonly density functional theory calculations. +It has been implemented in the form of a Python library, which allows it to be +readily integrated with many first-principles codes and analysis tools +accessible in Python. |