update doc

chenggroup · Nov 22, 2024 · 7bd7edf · 7bd7edf
1 parent 23cd92e
commit 7bd7edf
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/doc/manual/dpdata.md b/doc/manual/dpdata.md
@@ -53,9 +53,9 @@ o
 
 # convert cp2k data to the format that can be used by deepmd dplr module
 # data used in v2
-ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[O,H]"  --sel_type="[0]" --v3="False" - write ./v2-dataset
+ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[O,H,K,F]" --sel_type="[0,2,3]" - write ./v2-dataset --v2="True" --sel_symbol="[O,K,F]"
 # data used in v3
-ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[O,H]"  --sel_type="[0]" --v3="True" - write ./v3-dataset
+ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[O,H,K,F]" --sel_type="[0,2,3]" - write ./v3-dataset
 # data with wannier spread (which works for both v2 and v3)
-ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --wannier_spread_file="wannier_spread.out" --type_map="[O,H]"  --sel_type="[0]" --v3="False" - write ./v2-dataset-with-spread
+ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --wannier_spread_file="wannier_spread.out" --type_map="[O,H,K,F]" --sel_type="[0,2,3]" - write ./v3-dataset-with-spread
 ```