diff --git a/tools/nep_related/readme.md b/tools/nep_related/readme.md index d9273b29a..b3c0e65d4 100644 --- a/tools/nep_related/readme.md +++ b/tools/nep_related/readme.md @@ -3,7 +3,7 @@ | deep2nep | Ke XU | Python | Convert DeePMD-kit (https://github.com/deepmodeling/deepmd-kit) training data to NEP format | | mtp2nep | Junjie WANG | Python | Convert MTP training data to NEP format | | nep2xyz | Ke XU | Python | Convert NEP training data to XYZ file format | -| vasp2xyz | Yanzhou WANG, Yuwen ZHANG | Shell | Create NEP training data in the extended XYZ format from the ugly formatted VASP output. 'singleFrame-outcars2nep-exyz.sh' script is for the single-point calculations that one frame usually is included in each OUTCAR file; 'multipleFrames-outcars2nep-exyz.sh' script is for the calculations like AIMD or structue relaxiation runs that multiple frames exist in single OUTCAR files. | +| vasp2xyz | Yanzhou WANG, Yuwen ZHANG | Shell | Create NEP training data in the extended XYZ format from the ugly formatted VASP output | | split_train | Zheyong FAN | C++ | Split one NEP training data set into one training set and one testing set | | merge_nep | Ke XU | Shell | merge two or more NEP training data sets into one | | for_coding | Zheyong FAN | Matlab | Used for developing GPUMD (the users can ignore this) | diff --git a/tools/nep_related/vasp2xyz/readme.md b/tools/nep_related/vasp2xyz/readme.md new file mode 100644 index 000000000..ec3a66de2 --- /dev/null +++ b/tools/nep_related/vasp2xyz/readme.md @@ -0,0 +1,3 @@ +* 'singleFrame-outcars2nep-exyz.sh' script is for the single-point calculations that one frame usually is included in each OUTCAR file. + +* 'multipleFrames-outcars2nep-exyz.sh' script is for the calculations like AIMD or structue relaxiation runs that multiple frames exist in single OUTCAR files.