Merge pull request brucefan1983#982 from Kick-H/master

Create `README.md` in `potentials/DP` and modify the `tools/vim`

Author: brucefan1983

potentials/DP/README.md

@@ -0,0 +1,27 @@
+# `DP` model for `GPUMD`
+
+## Necessary instructions
+
+- This is a test version.
+- Only potential function files ending with `.pb` in deepmd are supported, that is, the potential function files of the tensorflow version generated using `dp --tf` freeze.
+
+## Installation Dependencies
+
+- You must ensure that the new version of `DP` is installed and can run normally. This program contains `DP`-related dependencies.
+- The installation environment requirements of `GPUMD` itself must be met.
+
+## Run Test
+
+This `DP` interface requires two files: a setting file and a `DP` potential file. The first file is very simple and is used to inform `GPUMD` of the atom number and types. For example, the `dp.txt` is shown in here for use the `potential dp.txt DP_POTENTIAL_FILE.pb` command in the `run.in` file:
+
+```dp 2 O H```
+
+## Notice
+
+The type list of setting file and potential file must be the same.
+
+## References
+
+- [Installation for `GPUMD-DP`](https://github.com/Kick-H/GPUMD/blob/master/doc/installation.rst)
+- [Tutorials for `GPUMD-DP`](https://github.com/brucefan1983/GPUMD-Tutorials/tree/main/examples/14_DP)
+- [`DeePMD-kit`](https://github.com/deepmodeling/deepmd-kit)

tools/vim/README.md

@@ -1,18 +1,36 @@
-=== Vim Syntax Highlighting ===
-===============================
+# Vim Syntax Highlighting
 
-Will enable syntax highlighting for the GPUMD script syntax in vim.
-The scripts name with run.in or phonon.in.
-One can easily add new ones.
+Will enable syntax highlighting for the `GPUMD` script syntax in vim. The scripts name with run.in. One can easily add new ones.
 
-=To enable the highlighting:
-============================
-=Here is an alternate method for VIM Version 7.2 and later:
+## To enable the highlighting
 
-(0) Create/edit ~/.vimrc to contain:
-         syntax on
-(1) Create directories ~/.vim/syntax and ~/.vim/ftdetect
-(2) Copy gpumd.vim to ~/.vim/syntax/gpumd.vim
-(3) Copy filetype.vim to ~/.vim/ftdetect/gpumd.vim
+Here is an alternate method for VIM Version 7.2 and later:
+
+1. Create/edit `~/.vimrc` to contain:
+```
+let mysyntaxfile = "~/.vim/mysyntax.vim"
+syntax on
+" do not create <TAB> characters
+set expandtab
+```
+2. Create directories `~/.vim/syntax` and `~/.vim/ftdetect`;
+3. Create file `~/.vim/mysyntax.vim` to contain:
+```
+augroup syntax
+au  BufNewFile,BufReadPost run.in so ~/.vim/syntax/gpumd.vim
+au  BufNewFile,BufReadPost nep.in so ~/.vim/syntax/gpumd.vim
+augroup END
+```
+4. Copy `gpumd.vim` to `~/.vim/syntax/gpumd.vim`
+5. Copy `filetype.vim` to `~/.vim/ftdetect/gpumd.vim`
+
+## contact
+
+Ke Xu <[email protected]>
+
+-----
+
+- updated by Ke Xu, 2025-4-17
+- updated by Ke Xu, 2023-5-30
+- updated by Ke Xu, 2021
 
-Ke Xu <[email protected]> 2021

tools/vim/gpumd.vim

@@ -1,64 +1,77 @@
 " Vim syntax file
 " Language:          GPUMD Simulation Script File
-" Latest Revision:   2023-5-30
+" Latest Revision:   2025-4-17
 
 syn clear
 
+"-------------------------
+" GPUMD core syntax definition
+"-------------------------
 syn keyword GPUMDpot potential
-syn keyword GPUMDsetup change_box ensemble velocity correct_velocity time_step neighbor fix deform
-syn keyword GPUMDdump dump_thermo dump_position dump_netcdf dump_restart dump_velocity dump_force active dump_exyz dump_beads dump_observer
-syn keyword GPUMDcompute plumed compute compute_shc compute_dos compute_sdc compute_hac compute_hnemd compute_gkma compute_hnema compute_phonon compute_cohesive compute_elastic compute_hnemdec compute_msd compute_viscosity
+syn keyword GPUMDsetup replicate velocity correct_velocity potential dftd3 change_box deform
+syn keyword GPUMDsetup ensemble fix time_step plumed mc electron_stop add_force add_efield active
+syn keyword GPUMDdump dump_netcdf dump_position dump_restart dump_thermo dump_velocity dump_shock_nemd
+syn keyword GPUMDdump dump_exyz dump_beads dump_observer dump_dipole dump_polarizability dump_force
+syn keyword GPUMDcompute compute compute_cohesive compute_dos compute_elastic
+syn keyword GPUMDcompute compute_gkma compute_hac compute_hnema compute_hnemd compute_hnemdec
+syn keyword GPUMDcompute compute_phonon compute_sdc compute_msd compute_shc compute_viscosity compute_lsqt compute_rdf
 syn keyword GPUMDrun minimize run
-syn keyword GPUMDspecial temperature potential force virial jp jk group num_dos_points f_bin_size bin_size precision observe
-syn keyword GPUMDensemble nve nvt_ber nvt_nhc nvt_bdp nvt_lan nvt_bao npt_ber npt_scr heat_nhc heat_bdp heat_lan pimd rpmd trpmd sd
 
-syn keyword NEPsets zbl n_max basis_size l_max neuron force_delta population
+"-------------------------
+" NEP related syntax definition
+"-------------------------
+syn keyword NEPsets zbl use_typewise_cutoff_zbl use_typewise_cutoff n_max basis_size l_max neuron force_delta population
 syn keyword NEPkws cutoff batch
 syn keyword NEPinput version model_type type type_weight
 syn keyword NEPrun generation prediction
 syn keyword NEPlambda lambda_1 lambda_2 lambda_e lambda_f lambda_v lambda_shear
 
+"-------------------------
+" GPUMD syntax rules (strings/numbers/comments)
+"-------------------------
 syn region GPUMDString start=+'+ end=+'+ oneline
 syn region GPUMDString start=+"+ end=+"+ oneline
-
 syn match GPUMDNumber "\<[0-9]\+[ij]\=\>"
 syn match GPUMDFloat "\<[0-9]\+\.[0-9]*\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
 syn match GPUMDFloat "\.[0-9]\+\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
 syn match GPUMDFloat "\<[0-9]\+[edED][-+]\=[0-9]\+[ij]\=\>"
-
 syn match GPUMDComment "#\(.*&\s*\n\)*.*$"
 
+"-------------------------
+" NEP syntax rules (strings/numbers/comments)
+"-------------------------
 syn region NEPString start=+'+ end=+'+ oneline
 syn region NEPString start=+"+ end=+"+ oneline
-
 syn match NEPNumber "\<[0-9]\+[ij]\=\>"
 syn match NEPFloat "\<[0-9]\+\.[0-9]*\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
 syn match NEPFloat "\.[0-9]\+\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
 syn match NEPFloat "\<[0-9]\+[edED][-+]\=[0-9]\+[ij]\=\>"
-
 syn match NEPComment "#\(.*&\s*\n\)*.*$"
 
+"-------------------------
+" Highlight link definition
+"-------------------------
 if !exists("did_GPUMD_syntax_inits")
   let did_GPUMD_syntax_inits = 1
   hi link GPUMDdump     Function
   hi link GPUMDpot      Typedef
   hi link GPUMDsetup    Typedef
   hi link GPUMDcompute  Define
   hi link GPUMDrun      Statement
-  hi link GPUMDspecial  special
-  hi link GPUMDensemble ensemble
   hi link GPUMDString   String
   hi link GPUMDNumber   Number
   hi link GPUMDFloat    Float
-  hi link NEPrun        Statement
-  hi link NEPlambda     special
-  hi link NEPrun        Define
-  hi link NEPkws        Typedef
+  hi link GPUMDComment  Comment
+
   hi link NEPsets       Function
+  hi link NEPkws        Typedef
+  hi link NEPinput      Define
+  hi link NEPrun        Statement
+  hi link NEPlambda     Special
   hi link NEPString     String
   hi link NEPNumber     Number
   hi link NEPFloat      Float
-
+  hi link NEPComment    Comment
 endif
 
 let b:current_syntax = "GPUMD"

tools/vim/vimrc

@@ -0,0 +1,4 @@
+let mysyntaxfile = "~/.vim/mysyntax.vim"
+syntax on
+" do not create <TAB> characters
+set expandtab