docs: document different software

doc/run/fp-software.md

@@ -0,0 +1,55 @@
+# Supported FP software
+
+## VASP
+
+{dargs:argument}fp_style <run_jdata/fp_style>: vasp
+
+TODO
+
+## Gaussian
+
+{dargs:argument}fp_style <run_jdata/fp_style>: gaussian
+
+TODO
+
+## Siesta
+
+{dargs:argument}fp_style <run_jdata/fp_style>: siesta
+
+TODO
+
+## CP2k
+
+{dargs:argument}fp_style <run_jdata/fp_style>: cp2k
+
+TODO
+
+## ABACUS
+
+{dargs:argument}fp_style <run_jdata/fp_style>: abacus
+
+TODO
+
+## AMBER DPRc
+
+{dargs:argument}fp_style <run_jdata/fp_style>: amber/diff
+
+TODO
+
+## PWmat
+
+{dargs:argument}fp_style <run_jdata/fp_style>: pwmat
+
+TODO
+
+## PWSCF
+
+{dargs:argument}fp_style <run_jdata/fp_style>: pwscf
+
+TODO
+
+## Customized
+
+{dargs:argument}fp_style <run_jdata/fp_style>: custom
+
+TODO

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

doc/run/md-software.md

@@ -0,0 +1,25 @@
+# Supported MD software
+
+## LAMMPS
+
+{dargs:argument}model_devi_engine <run_jdata/model_devi_engine>: lammps
+
+TODO
+
+## Amber
+
+{dargs:argument}model_devi_engine <run_jdata/model_devi_engine>: amber
+
+TODO
+
+## Calypso
+
+{dargs:argument}model_devi_engine <run_jdata/model_devi_engine>: calypso
+
+TODO
+
+## Gromacs
+
+{dargs:argument}model_devi_engine <run_jdata/model_devi_engine>: gromacs
+
+TODO

doc/simplify/simplify.md

@@ -117,4 +117,4 @@ Here is an example of `param.json` for QM7 dataset:
 }
 ```
 
-Here {dargs:argument}`pick_data <simplify_jdata/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 <simplify_jdata/init_pick_number>` and {dargs:argument}`iter_pick_number <simplify_jdata/iter_pick_number>` are the numbers of picked frames. {dargs:argument}`model_devi_f_trust_lo <simplify_jdata/model_devi_f_trust_lo>` and {dargs:argument}`model_devi_f_trust_hi <simplify_jdata/model_devi_f_trust_hi>` mean the range of the max deviation of atomic forces in a frame. {dargs:argument}`fp_style <simplify_jdata/fp_style>` can be either `gaussian` or `vasp` currently. Other parameters are as the same as those of generator.
+Here {dargs:argument}`pick_data <simplify_jdata/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 <simplify_jdata/init_pick_number>` and {dargs:argument}`iter_pick_number <simplify_jdata/iter_pick_number>` are the numbers of picked frames. {dargs:argument}`model_devi_f_trust_lo <simplify_jdata/model_devi_f_trust_lo>` and {dargs:argument}`model_devi_f_trust_hi <simplify_jdata/model_devi_f_trust_hi>` mean the range of the max deviation of atomic forces in a frame. {dargs:argument}`fp_style <simplify_jdata/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.