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Fixing group functionality #50

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merged 1 commit into from
Feb 20, 2023
Merged

Fixing group functionality #50

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20 changes: 10 additions & 10 deletions aiida_lammps/common/input_generator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -82,13 +82,7 @@ def generate_input_file(
control_block = write_control_block(
parameters_control=parameters.get("control", {})
)
# Generate the compute input block
if "compute" in parameters:
compute_block = write_compute_block(
parameters_compute=parameters.get("compute", {})
)
else:
compute_block = ""

# Generate the thermo input block
thermo_block, fixed_thermo = write_thermo_block(
parameters_thermo=parameters.get("thermo", {}),
Expand Down Expand Up @@ -121,6 +115,13 @@ def generate_input_file(
)
else:
fix_block = ""
# Generate the compute input block
if "compute" in parameters:
compute_block = write_compute_block(
parameters_compute=parameters.get("compute", {}), group_names=group_lists
)
else:
compute_block = ""
# Generate the potential input block
potential_block = write_potential_block(
parameters_potential=parameters.get("potential", {}),
Expand Down Expand Up @@ -325,7 +326,7 @@ def write_structure_block(
structure_block += f"read_data {structure_filename}\n"
# Set the groups which will be used for the calculations
if "groups" in parameters_structure:
for _group in parameters_structure["group"]:
for _group in parameters_structure["groups"]:
# Check if the given type name corresponds to the ones assigned to the atom types
if "type" in _group["args"]:

Expand All @@ -344,7 +345,6 @@ def write_structure_block(
f'read_restart {restart_file} {parameters_structure["remap"]}'
)
structure_block += generate_header("End of the Structure information")

return structure_block, group_names


Expand Down Expand Up @@ -511,7 +511,7 @@ def generate_velocity_options(options_velocity: dict) -> str:
:return: string with the velocity options
:rtype: str
"""
_options = ["dist", "sum", "mom" "rot", "temp", "bias", "loop", "rigid", "units"]
_options = ["dist", "sum", "mom", "rot", "temp", "bias", "loop", "rigid", "units"]

velocity_option = ""
for _option in _options:
Expand Down
2 changes: 1 addition & 1 deletion aiida_lammps/validation/schemas/lammps_schema.json
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Original file line number Diff line number Diff line change
Expand Up @@ -418,7 +418,7 @@
}
}
},
"required": ["style", "constraints"]
"required": ["style"]
}
}
},
Expand Down