bump version 0.21.4

chenggroup · Nov 11, 2024 · 3c820d0 · 3c820d0
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,4 +1,7 @@
 # Change Logs
+## v0.21.4
+* feat: handle cp2k/dplr in dpdata tool
+
 ## v0.21.3
 * fix: dpdata tool wrong params
 

diff --git a/doc/manual/dpdata.md b/doc/manual/dpdata.md
@@ -52,5 +52,5 @@ ai2-kit tool dpdata read dp-h2o - slice 10: - sample 10 --method random - to_ase
 o
 
 # convert cp2k data to the format that can be used by deepmd dplr module
-ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="['H','O']" --sys_charge_map="[0,-2]" --model_charge_map="[0,-2]" --ewald_h=0.3 --ewald_beta=0.3 --ext_efield="[0.0, 0.0, 0.0]" --sel_type="[1, 2]" - write ./dataset
+ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[H,O]" --sys_charge_map="[0,-2]" --model_charge_map="[0,-2]" --ewald_h=0.3 --ewald_beta=0.3 --ext_efield="[0.0, 0.0, 0.0]" --sel_type="[1, 2]" - write ./dataset
 ```
diff --git a/pyproject.toml b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "ai2-kit"
-version = "0.21.3"
+version = "0.21.4"
 description = ""
 authors = ["weihong.xu <[email protected]>"]
 readme = "README.md"