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fixed typo in metadata name #109

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d67879d
fixed typo in metadata name
bbadass Nov 23, 2020
b656d91
reverted to previous
bbadass Jun 16, 2021
cb193e6
Temporarily removed metadata, changed variable names, added return
bbadass Jun 17, 2021
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1 change: 0 additions & 1 deletion qmpy/analysis/vasp/calculation.py
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Original file line number Diff line number Diff line change
Expand Up @@ -67,7 +67,6 @@ class VaspError(Exception):

@add_meta_data("error")
@add_meta_data("warning")
@add_meta_data("Co_spin")
class Calculation(models.Model):
"""
Base class for storing a VASP calculation.
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106 changes: 52 additions & 54 deletions qmpy/computing/scripts.py
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Original file line number Diff line number Diff line change
Expand Up @@ -240,8 +240,6 @@ def relaxation(entry, xc_func="PBE", **kwargs):

entry.calculations[cnfg_name] = calc
calc.Co_lowspin = False
if "Co" in entry.comp:
calc.add_Co_spin("Co_highspin")

# If converged, write results to disk and return calculation
if not calc.converged:
Expand Down Expand Up @@ -289,7 +287,6 @@ def relaxation(entry, xc_func="PBE", **kwargs):

entry.calculations[low_name] = calc
calc.Co_lowspin = True
calc.add_Co_spin("Co_lowspin")
if not calc.converged:
calc.write()
return calc
Expand Down Expand Up @@ -342,16 +339,8 @@ def static(entry, xc_func="PBE", **kwargs):

# Get name of static run and relaxation runs for Co
cnfg_name = "static"
low_name = "Co_lowspin_static"
low_relax_name = "Co_lowspin"
high_name = "Co_highspin_static"
high_relax_name = "relaxation"
if xc_func.lower() != "pbe":
cnfg_name += "_%s" % (xc_func.lower())
low_relax_name += "_%s" % (xc_func.lower())
high_relax_name += "_%s" % (xc_func.lower())
low_name += "_%s" % (xc_func.lower())
high_name += "_%s" % (xc_func.lower())

# Get the calculation directory
calc_dir = os.path.join(entry.path, cnfg_name)
Expand All @@ -366,84 +355,93 @@ def static(entry, xc_func="PBE", **kwargs):
# Special Case: Check whether relaxation is low-spin
if hasattr(calc, "Co_lowspin"):
use_lowspin = calc.Co_lowspin is True
calc.add_Co_spin("Co_lowspin")
else:
use_lowspin = False
if "Co" in entry.composition:
calc.add_Co_spin("Co_highspin")

if not calc.converged:
return calc

# Special case: also perform the static for the higher energy spin configuration
if "Co" in entry.comp:

# If the lower energy relaxation was high spin, perform now the low spin
if not use_lowspin:
# If the lower energy relaxation was low spin, perform now the high spin static
if use_lowspin:

cnfg_name_spin = "static_highspin"
if xc_func.lower() != "pbe":
cnfg_name_spin += "_%s" % (xc_func.lower())

# Update / start the low spin calculation
if (
not entry.calculations.get(low_name, Calculation()).converged
and entry.calculations.get(low_relax_name, Calculation()).converged
):
# Update / start the high spin calculation
if not entry.calculations.get(cnfg_name_spin, Calculation()).converged:

# Get the low_spin calculation directory
lowspin_dir = os.path.join(entry.path, low_name)
# Get the high spin calculation directory
calc_dir_spin = os.path.join(entry.path, cnfg_name_spin)

# Get input structure
input_struct = entry.calculations[low_relax_name].output

calc = Calculation.setup(
input_struct,
in_struct_spin = entry.calculations["relaxation"].output

# Get input path
chgcar_path_spin = entry.calculations["relaxation"].path

# Setup calculation
calc_spin = Calculation.setup(
in_struct_spin,
entry=entry,
configuration=cnfg_name,
path=lowspin_dir,
path=calc_dir_spin,
chgcar=chgcar_path_spin,
**kwargs,
)

# Return atoms to the low-spin configuration
for atom in calc.input:
# Return atoms to the high spin configuration
for atom in calc_spin.input:
if atom.element.symbol == "Co":
atom.magmom = 0.01
atom.magmom = 5

entry.calculations[low_name] = calc
calc.add_Co_spin("Co_lowspin")
entry.calculations[cnfg_name_spin] = calc_spin

if not calc.converged:
calc.write()
if not calc_spin.converged:
calc_spin.write()
return calc_spin

else:

# Update / start the high spin calculation
if (
not entry.calculations.get(high_name, Calculation()).converged
and entry.calculations.get(high_relax_name, Calculation()).converged
):
cnfg_name_spin = "static_lowspin"
if xc_func.lower() != "pbe":
cnfg_name_spin += "_%s" % (xc_func.lower())

# Update / start the low spin calculation
if not entry.calculations.get(cnfg_name_spin, Calculation()).converged:

# Get the high_spin calculation directory
highspin_dir = os.path.join(entry.path, high_name)
# Get the low spin calculation directory
calc_dir_spin = os.path.join(entry.path, cnfg_name_spin)

# Get input structure
input_struct = entry.calculations[high_relax_name].output
in_struct_spin = entry.calculations["Co_lowspin"].output

calc = Calculation.setup(
input_struct,
# Get input path
chgcar_path_spin = entry.calculations["Co_lowspin"].path

# Setup calculation
calc_spin = Calculation.setup(
in_struct_spin,
entry=entry,
configuration=cnfg_name,
path=highspin_dir,
path=calc_dir_spin,
chgcar=chgcar_path_spin,
**kwargs,
)

# Return atoms to the high-spin configuration
for atom in calc.input:
# Return atoms to the low spin configuration
for atom in calc_spin.input:
if atom.element.symbol == "Co":
atom.magmom = 5
atom.magmom = 0.01

entry.calculations[high_name] = calc
calc.add_Co_spin("Co_highspin")
entry.calculations[cnfg_name_spin] = calc_spin

if not calc.converged:
calc.write()
if not calc_spin.converged:
calc_spin.write()
return calc_spin

# Input structure == output structure from relaxation
in_struct = calc.output
Expand Down