Remove traj_fmt (#110)

- remove traj_fmt
- fix bugs in `watch` subcommand. download file even if the watched WF
is failed.
- rm some printings from UTs.

Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>

Author: wanghan-iapcm

dpgen2/entrypoint/watch.py

@@ -68,7 +68,7 @@ def watch(
 
     finished_keys = None
 
-    while wf.query_status() in ["Pending", "Running"]:
+    while wf.query_status() in ["Pending", "Running", "Failed", "Error"]:
         finished_keys = update_finished_steps(
             wf,
             finished_keys,
@@ -77,6 +77,8 @@ def watch(
             prefix=prefix,
             chk_pnt=chk_pnt,
         )
+        if wf.query_status() in ["Failed", "Error"]:
+            break
         time.sleep(frequency)
 
     status = wf.query_status()

dpgen2/exploration/selector/conf_selector_frame.py

@@ -54,8 +54,6 @@ def select (
                 Format: each line has 7 numbers they are used as
                 # frame_id  md_v_max md_v_min md_v_mean  md_f_max md_f_min md_f_mean
                 where `md` stands for model deviation, v for virial and f for force
-        traj_fmt : str
-                Format of the trajectory, by default it is the dump file of LAMMPS
         type_map : List[str]
                 The `type_map` of the systems
 

dpgen2/op/select_confs.py

@@ -20,7 +20,6 @@ class SelectConfs(OP):
     def get_input_sign(cls):
         return OPIOSign({
             "conf_selector": ConfSelector,
-            "traj_fmt": str,
             "type_map": List[str],
 
             "trajs": Artifact(List[Path]),
@@ -48,7 +47,6 @@ def execute(
             Input dict with components:
         
             - `conf_selector`: (`ConfSelector`) Configuration selector.
-            - `traj_fmt`: (`str`) The format of trajectory.
             - `type_map`: (`List[str]`) The type map.
             - `trajs`: (`Artifact(List[Path])`) The trajectories generated in the exploration.
             - `model_devis`: (`Artifact(List[Path])`) The file storing the model deviation of the trajectory. The order of model deviation storage is consistent with that of the trajectories. The order of frames of one model deviation storage is also consistent with tat of the corresponding trajectory.
@@ -63,7 +61,6 @@ def execute(
         """
 
         conf_selector = ip['conf_selector']
-        traj_fmt = ip['traj_fmt']
         type_map = ip['type_map']
 
         trajs = ip['trajs']
@@ -72,7 +69,6 @@ def execute(
         confs, report = conf_selector.select(
             trajs, 
             model_devis, 
-            traj_fmt = traj_fmt,
             type_map = type_map,
         )
 

dpgen2/superop/block.py

@@ -195,7 +195,6 @@ def _block_cl(
         parameters={
             "conf_selector": block_steps.inputs.parameters['conf_selector'],
             "type_map": block_steps.inputs.parameters["type_map"],
-            "traj_fmt": 'lammps/dump',
         },
         artifacts={
             "trajs" : prep_run_lmp.outputs.artifacts['trajs'],

tests/mocked_ops.py

@@ -579,7 +579,6 @@ def execute(
         name = Path(name)
         for ii in labeled_data:
             iiname = ii.name
-            print('copy-------------------', ii, name/iiname)
 
         raise FatalError
 
@@ -607,7 +606,6 @@ def execute(
 
         for ii in labeled_data:
             iiname = ii.name
-            print('copy-------------------', ii, name/iiname)
             shutil.copytree(ii, name/iiname)
             fc = (name/iiname/'data').read_text()
             fc = "restart\n" + fc
@@ -728,7 +726,6 @@ def select (
             self,
             trajs : List[Path],
             model_devis : List[Path],
-            traj_fmt : str = 'deepmd/npy',
             type_map : List[str] = None,
     ) -> Tuple[List[ Path ], TrustLevel] :
         confs = []

tests/test_select_confs.py

@@ -58,7 +58,6 @@ def test(self):
         op = MockedSelectConfs()
         out = op.execute(OPIO({
             'conf_selector': self.conf_selector,
-            'traj_fmt': self.traj_fmt,
             'type_map' : self.type_map,
             'trajs' : self.trajs,
             'model_devis' : self.model_devis,
@@ -76,7 +75,6 @@ def test(self):
 class TestSelectConfs(unittest.TestCase):
     def setUp(self): 
         self.conf_selector = MockedConfSelector()
-        self.traj_fmt = 'foo'
         self.type_map = []
         self.trajs = [Path('traj.foo'), Path('traj.bar')]
         self.model_devis = [Path('md.foo'), Path('md.bar')]
@@ -91,7 +89,6 @@ def test(self):
         op = SelectConfs()
         out = op.execute(OPIO({
             'conf_selector': self.conf_selector,
-            'traj_fmt': self.traj_fmt,
             'type_map' : self.type_map,
             'trajs' : self.trajs,
             'model_devis' : self.model_devis,