diff --git a/doc/run/fp-software.md b/doc/run/fp-software.md new file mode 100644 index 000000000..da797b0b2 --- /dev/null +++ b/doc/run/fp-software.md @@ -0,0 +1,55 @@ +# Supported FP software + +## VASP + +{dargs:argument}fp_style : vasp + +TODO + +## Gaussian + +{dargs:argument}fp_style : gaussian + +TODO + +## Siesta + +{dargs:argument}fp_style : siesta + +TODO + +## CP2k + +{dargs:argument}fp_style : cp2k + +TODO + +## ABACUS + +{dargs:argument}fp_style : abacus + +TODO + +## AMBER DPRc + +{dargs:argument}fp_style : amber/diff + +TODO + +## PWmat + +{dargs:argument}fp_style : pwmat + +TODO + +## PWSCF + +{dargs:argument}fp_style : pwscf + +TODO + +## Customized + +{dargs:argument}fp_style : custom + +TODO diff --git a/doc/run/index.rst b/doc/run/index.rst index 04e304892..38767cd3f 100644 --- a/doc/run/index.rst +++ b/doc/run/index.rst @@ -6,6 +6,8 @@ Run :maxdepth: 2 overview-of-the-run-process.md + md-software.md + fp-software.md example-of-param.md example-of-machine.md param.rst diff --git a/doc/run/md-software.md b/doc/run/md-software.md new file mode 100644 index 000000000..eec1287b7 --- /dev/null +++ b/doc/run/md-software.md @@ -0,0 +1,25 @@ +# Supported MD software + +## LAMMPS + +{dargs:argument}model_devi_engine : lammps + +TODO + +## Amber + +{dargs:argument}model_devi_engine : amber + +TODO + +## Calypso + +{dargs:argument}model_devi_engine : calypso + +TODO + +## Gromacs + +{dargs:argument}model_devi_engine : gromacs + +TODO diff --git a/doc/simplify/simplify.md b/doc/simplify/simplify.md index 8a1fa6dec..51c12f5b7 100644 --- a/doc/simplify/simplify.md +++ b/doc/simplify/simplify.md @@ -117,4 +117,4 @@ Here is an example of `param.json` for QM7 dataset: } ``` -Here {dargs:argument}`pick_data ` is the directory to data to simplify where the program recursively detects systems `System` with `deepmd/npy` format. {dargs:argument}`init_pick_number ` and {dargs:argument}`iter_pick_number ` are the numbers of picked frames. {dargs:argument}`model_devi_f_trust_lo ` and {dargs:argument}`model_devi_f_trust_hi ` mean the range of the max deviation of atomic forces in a frame. {dargs:argument}`fp_style ` can be either `gaussian` or `vasp` currently. Other parameters are as the same as those of generator. +Here {dargs:argument}`pick_data ` is the directory to data to simplify where the program recursively detects systems `System` with `deepmd/npy` format. {dargs:argument}`init_pick_number ` and {dargs:argument}`iter_pick_number ` are the numbers of picked frames. {dargs:argument}`model_devi_f_trust_lo ` and {dargs:argument}`model_devi_f_trust_hi ` mean the range of the max deviation of atomic forces in a frame. {dargs:argument}`fp_style ` supports various software as described in the [Supported FP software](../run/fp-software.md) section. Other parameters are as the same as those of generator.