cp2k/aimd_output bug fix 3

Author: felix5572

.gitignore

@@ -19,3 +19,4 @@ build
 dist
 dpdata.egg-info
 _version.py
+!tests/cp2k/aimd/cp2k.log

README.md

@@ -102,7 +102,7 @@ xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/')
 | siesta| output    | False        | True    | LabeledSystem | 'siesta/output'|
 | siesta| aimd_output    | True         | True    | LabeledSystem | 'siesta/aimd_output' |
 | cp2k    | output | False        | True    | LabeledSystem | 'cp2k/output' |
-| cp2k    | a dir (contains *pos*.xyz and *.log file) | False        | True    | LabeledSystem | 'cp2k/aimd_output' |
+| cp2k    | dir | False        | True    | LabeledSystem | 'cp2k/aimd_output' |
 | QE      | log    | False        | True    | LabeledSystem | 'qe/pw/scf'   |
 | QE      | log    | True         | False   | System        | 'qe/cp/traj'  |
 | QE      | log    | True         | True    | LabeledSystem | 'qe/cp/traj'  |

dpdata/system.py

@@ -817,7 +817,7 @@ def __init__ (self,
                 - ``gaussian/log``: gaussian logs
                 - ``gaussian/md``: gaussian ab initio molecular dynamics
                 - ``cp2k/output``: cp2k output file
-                - ``cp2k/aimd_output``: cp2k output file
+                - ``cp2k/aimd_output``: cp2k aimd output  dir(contains *pos*.xyz and *.log file)
 
         type_map : list of str
             Needed by formats deepmd/raw and deepmd/npy. Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`.
@@ -907,8 +907,6 @@ def has_virial(self) :
 
 
     def from_cp2k_aimd_output(self, file_dir):
-        print(1387,glob.glob("{}/*pos*.xyz".format(file_dir)))
-        print(1387,glob.glob("{}/*.log".format(file_dir)))
         xyz_file=glob.glob("{}/*pos*.xyz".format(file_dir))[0]
         log_file=glob.glob("{}/*.log".format(file_dir))[0]
         for info_dict in Cp2kSystems(log_file, xyz_file):