@@ -144,16 +144,16 @@ def fake_run_vasp(
144
144
logger .info ("Running fake VASP." )
145
145
146
146
if "incar" in check_inputs :
147
- check_incar (ref_path , incar_settings , incar_exclude )
147
+ _check_incar (ref_path , incar_settings , incar_exclude )
148
148
149
149
if "kpoints" in check_inputs :
150
- check_kpoints (ref_path )
150
+ _check_kpoints (ref_path )
151
151
152
152
if "poscar" in check_inputs :
153
- check_poscar (ref_path )
153
+ _check_poscar (ref_path )
154
154
155
155
if "potcar" in check_inputs :
156
- check_potcar (ref_path )
156
+ _check_potcar (ref_path )
157
157
158
158
# This is useful to check if the WAVECAR has been copied
159
159
if "wavecar" in check_inputs and not Path ("WAVECAR" ).exists ():
@@ -162,15 +162,15 @@ def fake_run_vasp(
162
162
logger .info ("Verified inputs successfully" )
163
163
164
164
if clear_inputs :
165
- clear_vasp_inputs ()
165
+ _clear_vasp_inputs ()
166
166
167
- copy_vasp_outputs (ref_path )
167
+ _copy_vasp_outputs (ref_path )
168
168
169
169
# pretend to run VASP by copying pre-generated outputs from reference dir
170
170
logger .info ("Generated fake vasp outputs" )
171
171
172
172
173
- def check_incar (
173
+ def _check_incar (
174
174
ref_path : Path ,
175
175
incar_settings : Sequence [str ] | None ,
176
176
incar_exclude : Sequence [str ] | None ,
@@ -194,7 +194,7 @@ def check_incar(
194
194
)
195
195
196
196
197
- def check_kpoints (ref_path : Path ) -> None :
197
+ def _check_kpoints (ref_path : Path ) -> None :
198
198
"""Check that KPOINTS file is consistent with the reference calculation."""
199
199
user_kpoints_exists = (user_kpt_path := zpath ("KPOINTS" )).exists ()
200
200
ref_kpoints_exists = (
@@ -234,7 +234,7 @@ def check_kpoints(ref_path: Path) -> None:
234
234
)
235
235
236
236
237
- def check_poscar (ref_path : Path ) -> None :
237
+ def _check_poscar (ref_path : Path ) -> None :
238
238
"""Check that POSCAR information is consistent with the reference calculation."""
239
239
user_poscar_path = zpath ("POSCAR" )
240
240
ref_poscar_path = zpath (ref_path / "inputs" / "POSCAR" )
@@ -263,7 +263,7 @@ def check_poscar(ref_path: Path) -> None:
263
263
)
264
264
265
265
266
- def check_potcar (ref_path : Path ) -> None :
266
+ def _check_potcar (ref_path : Path ) -> None :
267
267
"""Check that POTCAR information is consistent with the reference calculation."""
268
268
potcars = {"reference" : None , "user" : None }
269
269
paths = {"reference" : ref_path / "inputs" , "user" : Path ("." )}
@@ -283,7 +283,7 @@ def check_potcar(ref_path: Path) -> None:
283
283
)
284
284
285
285
286
- def clear_vasp_inputs () -> None :
286
+ def _clear_vasp_inputs () -> None :
287
287
"""Clean up VASP input files."""
288
288
for vasp_file in (
289
289
"INCAR" ,
@@ -300,7 +300,7 @@ def clear_vasp_inputs() -> None:
300
300
logger .info ("Cleared vasp inputs" )
301
301
302
302
303
- def copy_vasp_outputs (ref_path : Path ) -> None :
303
+ def _copy_vasp_outputs (ref_path : Path ) -> None :
304
304
"""Copy VASP output files from the reference directory."""
305
305
output_path = ref_path / "outputs"
306
306
for output_file in output_path .iterdir ():
0 commit comments