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Modify post_fp_cp2k, adapt to SCF not converged situation. #1562

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Modify post_fp_cp2k, adapt to SCF not converged situation. #1562

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169183e
Modify the post_fp_cp2k function to generate multisystem data. Allows…
dulinhan Apr 10, 2024
c06a35f
Increase the robustness of cp2k post fp (when scf not converged occurs)
dulinhan May 28, 2024
0663bd3
Merge branch 'devel' of https://github.com/dulinhan/dpgen into modify…
dulinhan Jun 7, 2024
4214d77
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 7, 2024
01581e9
Merge branch 'devel' into modify_post_fp_cp2k
dulinhan Jul 10, 2024
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19 changes: 11 additions & 8 deletions dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4437,16 +4437,19 @@ def post_fp_cp2k(iter_index, jdata, rfailed=None):
sys_output = glob.glob(os.path.join(work_path, "task.%s.*/output" % ss))
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sys_output.sort()
tcount += len(sys_output)
all_sys = None
log_file_path = os.path.join(work_path, f"{ss}.fp-fail.log")
all_sys = dpdata.MultiSystems(type_map=jdata["type_map"])
for oo in sys_output:
_sys = dpdata.LabeledSystem(oo, fmt="cp2k/output")
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@robinzyb robinzyb May 28, 2024

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why does this fmt revert back?

dpgen/dpgen/generator/run.py

Lines 4483 to 4489 in 54e48c6

for oo in sys_output:
_sys = dpdata.LabeledSystem(
oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"]
)
all_sys.append(_sys)
icount += 1

# _sys.check_type_map(type_map = jdata['type_map'])
if all_sys is None:
all_sys = _sys
else:
all_sys.append(_sys)
with open(oo, 'r') as file:
content = file.read()
if 'SCF run NOT converged' in content:
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@robinzyb robinzyb May 28, 2024

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cp2kdata already checks the convergence.
if the scf is not converged, dpdata will return empty object.
https://github.com/robinzyb/cp2kdata/blob/d74c14cbf7470451af443c706d8479c8b486a68d/cp2kdata/dpdata_plugin.py#L24-L43

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@dulinhan dulinhan Jul 10, 2024

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Yes, it will. But when using MultiSystems, the empty object will be added into that, for example create an empty "C0H0O0". This will raise error when save the MultiSystems to data.xxx. Maybe we should change the subroutine which you mentioned to skip instead of creating empty object.

with open(log_file_path, 'a') as log_file:
log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n")
continue
Comment on lines +4503 to +4508
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@robinzyb robinzyb Jul 2, 2024

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move these lines after _sys=dpdata.LabeledSystem

Suggested change
with open(oo) as file:
content = file.read()
if "SCF run NOT converged" in content:
with open(log_file_path, "a") as log_file:
log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n")
continue
if len(_sys) == 0:
with open(log_file_path, "a") as log_file:
log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n")
continue

Comment on lines +4505 to +4508
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@coderabbitai coderabbitai Bot Jul 10, 2024

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Move SCF check and logging after _sys instantiation

To ensure _sys is only instantiated if SCF converges, move these lines after _sys=dpdata.LabeledSystem.

-            if "SCF run NOT converged" in content:
-                with open(log_file_path, "a") as log_file:
-                    log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n")
-                continue
            _sys = dpdata.LabeledSystem(
                oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"]
            )
+            if "SCF run NOT converged" in content:
+                with open(log_file_path, "a") as log_file:
+                    log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n")
+                continue
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Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.

Suggested change
if "SCF run NOT converged" in content:
with open(log_file_path, "a") as log_file:
log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n")
continue
_sys = dpdata.LabeledSystem(
oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"]
)
if "SCF run NOT converged" in content:
with open(log_file_path, "a") as log_file:
log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n")
continue

_sys = dpdata.LabeledSystem(oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"])
all_sys.append(_sys)
icount += 1

icount += len(all_sys)
if (all_sys is not None) and (len(all_sys) > 0):
sys_data_path = os.path.join(work_path, "data.%s" % ss)
all_sys.to_deepmd_raw(sys_data_path)
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