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add extra lines for code blocks in docstring #523

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Merged
wanghan-iapcm merged 1 commit into from
Aug 13, 2023
Merged

add extra lines for code blocks in docstring #523

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1 change: 1 addition & 0 deletions dpdata/driver.py
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Original file line number Diff line number Diff line change
Expand Up @@ -125,6 +125,7 @@ class HybridDriver(Driver):
... {"type": "sqm", "qm_theory": "DFTB3"},
... {"type": "dp", "dp": "frozen_model.pb"},
... ])

This driver is the hybrid of SQM and DP.
"""

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3 changes: 3 additions & 0 deletions dpdata/plugins/deepmd.py
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Expand Up @@ -82,10 +82,12 @@ class DeePMDMixedFormat(Format):
Examples
--------
Dump a MultiSystems into a mixed type numpy directory:

>>> import dpdata
>>> dpdata.MultiSystems(*systems).to_deepmd_npy_mixed("mixed_dir")

Load a mixed type data into a MultiSystems:

>>> import dpdata
>>> dpdata.MultiSystems().load_systems_from_file("mixed_dir", fmt="deepmd/npy/mixed")
"""
Expand Down Expand Up @@ -161,6 +163,7 @@ class DeePMDHDF5Format(Format):
Examples
--------
Dump a MultiSystems to a HDF5 file:

>>> import dpdata
>>> dpdata.MultiSystems().from_deepmd_npy("data").to_deepmd_hdf5("data.hdf5")
"""
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2 changes: 2 additions & 0 deletions dpdata/system.py
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Expand Up @@ -831,6 +831,7 @@ def predict(self, *args: Any, driver: str = "dp", **kwargs: Any) -> "LabeledSyst
Examples
--------
The default driver is DP:

>>> labeled_sys = ori_sys.predict("frozen_model_compressed.pb")
"""
if not isinstance(driver, Driver):
Expand Down Expand Up @@ -1406,6 +1407,7 @@ def minimize(
Examples
--------
Minimize a system using ASE BFGS along with a DP driver:

>>> from dpdata.driver import Driver
>>> from ase.optimize import BFGS
>>> driver = driver.get_driver("dp")("some_model.pb")
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