def to_string(self, verbose=0):
"""
Human-readable string with useful information on the object.
Args:
verbose: Verbosity level.
"""
lines = []; app = lines.append
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(marquee(r"Fullfilment of \int dw g_ij(w) = \delta_ij", mark="="))
app("")
from scipy.integrate import simps
for iatom, site in enumerate(self.structure):
d = simps(self.values[iatom], x=self.wmesh)
app("For site: %s" % site)
app(str(d))
app("Trace: %.4f, determinant: %.4f" % (d.trace(), np.linalg.det(d)))
app("")
for fmt in ("cartesian", "cif"):
df = self.get_dataframe(temp=300, view="inequivalent", fmt=fmt, verbose=verbose)
s = print_dataframe(df, title="Format: %s" % fmt, file="string")
lines.extend(s.splitlines())
title = marquee("Constraints on tensor components in reduced coords induced by site symmetries", mark="=")
s = print_dataframe(self.structure.site_symmetries.get_tensor_rank2_dataframe(), file="string", title=title)
lines.extend(s.splitlines())
#if verbose > 1:
#max_err = self.check_site_symmetries(verbose=verbose)
return "\n".join(lines)
def to_string(self, verbose=0, title=None):
"""String representation."""
lines = []
app = lines.append
if title is not None: app(marquee(title, mark="="))
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(
self.initial_structure.to_string(verbose=verbose,
title="Initial Structure"))
app("")
app("Number of relaxation steps performed: %d" % self.num_steps)
app(
self.final_structure.to_string(verbose=verbose,
title="Final structure"))
app("")
an = self.get_relaxation_analyzer()
app("Volume change in percentage: %.2f%%" %
(an.get_percentage_volume_change() * 100))
d = an.get_percentage_lattice_parameter_changes()
vals = tuple(d[k] * 100 for k in ("a", "b", "c"))
app("Percentage lattice parameter changes:\n\ta: %.2f%%, b: %.2f%%, c: %2.f%%"
% vals)
#an.get_percentage_bond_dist_changes(max_radius=3.0)
app("")
cart_stress_tensors, pressures = self.reader.read_cart_stress_tensors()
app("Stress tensor (Cartesian coordinates in Ha/Bohr**3):\n%s" %
cart_stress_tensors[-1])
app("Pressure: %.3f [GPa]" % pressures[-1])
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation"""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(
self.ebands.to_string(with_structure=False,
verbose=verbose,
title="KS Electron Bands"))
app("")
# Transport section.
app(marquee("Transport calculation", mark="="))
app("Number of temperatures: %d" % self.ntemp)
app("Mobility:")
app("Temperature [K] Electrons [cm^2/Vs] Holes [cm^2/Vs]")
for itemp in range(self.ntemp):
temp = self.tmesh[itemp]
mobility_mu_e = self.get_mobility_mu(0, itemp)
mobility_mu_h = self.get_mobility_mu(1, itemp)
app("%14.1lf %18.6lf %18.6lf" %
(temp, mobility_mu_e, mobility_mu_h))
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(self.ebands.to_string(with_structure=False, verbose=verbose, title="KS Electron Bands"))
app("")
# Transport section.
app(marquee("Transport calculation", mark="="))
app("")
#app("edos_intmeth: %d" % self.edos_intmeth)
#app("edos_broad: %d (meV): " % (self.edos_broad * 1000))
app(edos_infos(self.edos_intmeth, self.edos_broad))
app("mesh step for energy integrals: %.1f (meV) " % ((self.edos_mesh_eV[1] - self.edos_mesh_eV[0]) * 1000))
app("")
components = ("xx", "yy", "zz") if verbose == 0 else ("xx", "yy", "zz", "xy", "xz", "yx")
for component in components:
for irta in range(self.nrta):
app("Mobility (%s Cartesian components), RTA type: %s" % (component, irta2s(irta)))
app("Temperature [K] Electrons (cm^2/Vs) Holes (cm^2/Vs)")
for itemp in range(self.ntemp):
temp = self.tmesh[itemp]
mobility_mu_e = self.get_mobility_mu(eh=0, itemp=itemp, component=component, irta=irta)
mobility_mu_h = self.get_mobility_mu(eh=1, itemp=itemp, component=component, irta=irta)
app("%14.1lf %18.6lf %18.6lf" % (temp, mobility_mu_e, mobility_mu_h))
app("")
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(self.ebands.to_string(with_structure=False, title="Electronic Bands"))
app(marquee("Optic calculation", mark="="))
# Show Optic variables.
app("broadening: %s [Ha], %.3f (eV)" % (self.broadening, self.broadening * abu.Ha_eV))
app("scissor: %s [Ha], %.3f (eV)" % (self.scissor, self.scissor * abu.Ha_eV))
app("tolerance: %s [Ha], %.3f (eV)" % (self.tolerance, self.tolerance * abu.Ha_eV))
app("maxomega: %s [Ha], %.3f (eV)" % (self.maxomega, self.maxomega * abu.Ha_eV))
app("domega: %s [Ha], %.3f (eV)" % (self.domega, self.domega * abu.Ha_eV))
app("do_antiresonant %s, do_ep_renorm %s" % (self.do_antiresonant, self.do_ep_renorm))
app("Number of temperatures: %d" % self.reader.ntemp)
# Show available tensors and computed components.
for key, info in ALL_CHIS.items():
if not self.reader.computed_components[key]: continue
app("%s components computed: %s" % (
info["longname"], ", ".join(self.reader.computed_components[key])))
if verbose > 1:
app(marquee("Abinit Header", mark="="))
app(self.hdr.to_string(verbose=verbose))
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation with verbosity level verbose."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(self.ebands.to_string(title="Electronic Bands", with_structure=False, with_kpoints=True, verbose=verbose))
app("")
app(marquee("Wannier90 Results", mark="="))
for spin in range(self.nsppol):
if self.nsppol == 2: app("For spin: %d" % spin)
app("No of Wannier functions: %d, No bands: %d, Number of k-point neighbours: %d" %
(self.nwan_spin[spin], self.num_bands_spin[spin], self.nntot))
app("Disentanglement: %s, exclude_bands: %s" %
(self.have_disentangled_spin[spin], "no" if np.all(self.bands_in[spin]) else "yes"))
app("")
table = [["WF_index", "Center", "Spread"]]
for iwan in range(self.nwan_spin[spin]):
table.append([iwan,
"%s" % np.array2string(self.wann_centers[spin, iwan], precision=5),
"%.3f" % self.wann_spreads[spin, iwan]])
app(tabulate(table, tablefmt="plain"))
app("")
if verbose and np.any(self.have_disentangled_spin):
app(marquee("Lwindow", mark="="))
app("[nsppol, nkpt, max_num_bands] array. True if state lies within the outer window.\n")
for spin in range(self.nsppol):
if self.nsppol == 2: app("For spin: %d" % spin)
for ik in range(self.nkpt):
app("For ik: %d, %s" % (ik, self.lwindow[spin, ik]))
app("")
if verbose and np.any(self.bands_in):
app(marquee("Bands_in", mark="="))
app("[nsppol, mband] array. True if (spin, band) is included in the calculation. Set by exclude_bands.\n")
for spin in range(self.nsppol):
if self.nsppol == 2: app("For spin: %d" % spin)
app("%s" % str(self.bands_in[spin]))
app("")
if verbose > 1:
app("")
app(self.hdr.to_string(verbose=verbose, title="Abinit Header"))
#app("irvec and ndegen")
#for r, n in zip(self.irvec, self.ndegen):
# app("%s %s" % (r, n))
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app("Wannier90 version: %s" % self.version)
app("Number of Wannier functions: %d" % self.nwan)
app("K-grid: %s" % self.grid_size)
if self.use_disentangle:
app("Using DISENTANGLE algorithm")
#for k, v in self.params_section["DISENTANGLE"].items():
# app("%s: %s" % (k, v))
app("")
if self.dis_df is not None:
# Print first and last n cycles.
app(marquee("DISENTANGLE", mark="="))
n = 5 if not verbose else 20
if len(self.dis_df) > 2 * n:
app(
pd.concat([self.dis_df.head(n),
self.dis_df.tail(n)]).to_string(index=False))
else:
app(self.dis_df.to_string(index=False))
app("")
if self.conv_df is not None:
# Print first and last n cycles.
app(marquee("WANNIERISE", mark="="))
n = 5 if not verbose else 20
if len(self.conv_df) > 2 * n:
app(
pd.concat([self.conv_df.head(n),
self.conv_df.tail(n)]).to_string(index=False))
else:
app(self.conv_df.to_string(index=False))
app("")
if self.warnings:
app("Found %d warnings in output file:" % len(self.warnings))
for i, w in enumerate(self.warnings):
app("[%d] %s" % (i, w))
#if verbose:
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(title="Structure"))
app(marquee("Q-points", mark="="))
app(str(self.qpoints))
return "\n".join(lines)
def to_string(self):
lines = []
app, extend = lines.append, lines.extend
#extend(super(DdbFile, self).__str__().splitlines())
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(marquee("Structure", mark="="))
app(str(self.structure))
app(marquee("Q-points", mark="="))
app(str(self.qpoints))
app("guessed_ngqpt: %s" % self.guessed_ngqpt)
return "\n".join(lines)
def __init__(self, parent, phbst, **kwargs):
"""
Args:
parent:
parent window.
phbst:
`PhbstFile` instance.
"""
super(PhbstFileTab, self).__init__(parent, -1, **kwargs)
self.phbst = phbst
self.phdos_file = None
splitter = wx.SplitterWindow(self, id=-1, style=wx.SP_3D)
splitter.SetSashGravity(0.95)
self.qpoints_panel = KpointsPanel(splitter, phbst.structure, phbst.qpoints)
# Add Python shell
msg = "PHBST_File object is accessible via the phbst variable. Use phbst.<TAB> to access the list of methods."
msg = marquee(msg, width=len(msg) + 8, mark="#")
msg = "#"*len(msg) + "\n" + msg + "\n" + "#"*len(msg) + "\n"
pyshell = Shell(splitter, introText=msg, locals={"phbst": self.phbst})
splitter.SplitHorizontally(self.qpoints_panel, pyshell)
sizer = wx.BoxSizer(wx.VERTICAL)
sizer.Add(splitter, 1, wx.EXPAND, 5)
self.SetSizerAndFit(sizer)
def to_string(self, verbose=0):
"""String representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(self.ebands.to_string(with_structure=False, verbose=verbose, title="Electronic Bands"))
app("qpoint: %s" % str(self.qpoint))
app("Macroscopic dielectric tensor in Cartesian coordinates")
app(str(self.epsinf_cart))
app("")
app("Born effective charges in Cartesian coordinates:")
for i, (site, bec) in enumerate(zip(self.structure, self.becs_cart)):
app("[%d]: %s" % (i, repr(site)))
app(str(bec))
app("")
app(r"Fulfillment of charge neutrality, F_{ij} = \sum_{atom} Z^*_{ij,atom}")
f = np.sum(self.becs_cart, axis=0)
app(str(f) + "\n")
return "\n".join(lines)
def print_results(self, fmt="abivars", verbose=0, file=sys.stdout):
"""
Print pandas dataframe, structures using format `fmt`, and data to file `file`.
`fmt` is automaticall set to `cif` if structure is disordered.
Set fmt to None or empty string to disable structure output.
"""
print("\n# Found %s structures in %s database (use `verbose` to get further info)\n"
% (len(self.structures), self.dbname), file=file)
if self.dataframe is not None: print_dataframe(self.dataframe, file=file)
if verbose and self.data is not None: pprint(self.data, stream=file)
# Print structures
print_structures = not (fmt is None or str(fmt) == "None")
if print_structures:
for i, structure in enumerate(self.structures):
print(" ", file=file)
print(marquee("%s input for %s" % (fmt, self.ids[i]), mark="#"), file=file)
print("# " + structure.spget_summary(verbose=verbose).replace("\n", "\n# ") + "\n", file=file)
if not structure.is_ordered:
print(structure.convert(fmt="cif"), file=file)
else:
print(structure.convert(fmt=fmt), file=file)
print(2 * "\n", file=file)
if len(self.structures) > 10:
# Print info again
print("\n# Found %s structures in %s database (use `verbose` to get further info)\n"
% (len(self.structures), self.dbname), file=file)
def __init__(self, parent, gsr, **kwargs):
"""
Args:
parent:
parent window.
gsr:
`GsrFile` instance.
"""
super(GsrFileTab, self).__init__(parent, -1, **kwargs)
self.gsr = gsr
splitter = wx.SplitterWindow(self, id=-1, style=wx.SP_3D)
splitter.SetSashGravity(0.95)
self.kpoints_panel = KpointsPanel(splitter, gsr.structure, gsr.kpoints)
# Add Python shell
msg = "GSR_File object is accessible via the gsr variable. Use gsr.<TAB> to access the list of methods."
msg = marquee(msg, width=len(msg) + 8, mark="#")
msg = "#" * len(msg) + "\n" + msg + "\n" + "#" * len(msg) + "\n"
pyshell = Shell(splitter, introText=msg, locals={"gsr": self.gsr})
splitter.SplitHorizontally(self.kpoints_panel, pyshell)
sizer = wx.BoxSizer(wx.VERTICAL)
sizer.Add(splitter, 1, wx.EXPAND, 5)
self.SetSizerAndFit(sizer)
def to_string(self, verbose=0):
"""String representation."""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
if self.is_scf_run:
app("")
app("Stress tensor (Cartesian coordinates in GPa):\n%s" %
self.cart_stress_tensor)
#if verbose:
# app("Stress tensor (Cartesian coordinates in Ha/Bohr**3):\n%s" % self.cart_stress_tensor / abu.HaBohr3_GPa)
app("")
app("Pressure: %.3f (GPa)" % self.pressure)
app("Energy: %.8f (eV)" % self.energy)
app("")
app(
self.ebands.to_string(with_structure=False,
verbose=verbose,
title="Electronic Bands"))
if verbose > 1:
app("")
app(self.hdr.to_string(verbose=verbose, title="Abinit Header"))
return "\n".join(lines)
def __init__(self, parent, wfk, **kwargs):
"""
Args:
parent:
parent window.
wfk:
"""
super(WfkFileTab, self).__init__(parent, -1, **kwargs)
self.wfk = wfk
splitter = wx.SplitterWindow(self, id=-1, style=wx.SP_3D)
splitter.SetSashGravity(0.95)
self.skb_panel = skb_panel = SpinKpointBandPanel(
splitter, wfk.structure, wfk.nsppol, wfk.kpoints, wfk.mband)
# Set the callback for double click on k-point row..
self.Bind(skb_panel.MYEVT_SKB_ACTIVATED, self.onVisualizeSKB)
# Add Python shell
msg = "WFK_File object is accessible via the wfk variable. Use wfk.<TAB> to access the list of methods."
msg = marquee(msg, width=len(msg) + 8, mark="#")
msg = "#" * len(msg) + "\n" + msg + "\n" + "#" * len(msg) + "\n"
# FIXME <Error>: CGContextRestoreGState: invalid context 0x0
pyshell = Shell(splitter, introText=msg, locals={"wfk": self.wfk})
splitter.SplitHorizontally(self.skb_panel, pyshell)
sizer = wx.BoxSizer(wx.VERTICAL)
sizer.Add(splitter, 1, wx.EXPAND, 5)
self.SetSizerAndFit(sizer)
def __init__(self, parent, sigres, **kwargs):
"""
Args:
parent:
parent window.
sigres:
`SigresFile` object
"""
super(SigresFileTab, self).__init__(parent, -1, **kwargs)
self.sigres = sigres
splitter = wx.SplitterWindow(self, style=wx.SP_LIVE_UPDATE)
splitter.SetSashGravity(0.95)
self.skb_panel = SpinKpointBandPanel(splitter, sigres.structure, sigres.nsppol, sigres.gwkpoints, sigres.max_gwbstop,
bstart=sigres.min_gwbstart)
# Set the callback for double click on k-point row..
self.Bind(self.skb_panel.MYEVT_SKB_ACTIVATED, self.onShowQPTable)
# Add Python shell
msg = "SIGRES_File object is accessible via the sigres variable. Use sigres.<TAB> to access the list of methods."
msg = marquee(msg, width=len(msg) + 8, mark="#")
msg = "#"*len(msg) + "\n" + msg + "\n" + "#"*len(msg) + "\n"
pyshell = Shell(splitter, introText=msg, locals={"sigres": sigres})
splitter.SplitHorizontally(self.skb_panel, pyshell)
sizer = wx.BoxSizer(wx.VERTICAL)
sizer.Add(splitter, 1, wx.EXPAND, 5)
self.SetSizerAndFit(sizer)
def to_string(self, verbose=0):
"""String representation."""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(
self.ebands.to_string(with_structure=False,
title="Electronic Bands"))
app("Direct lattice of the primitive cell:")
to_s = lambda x: "%0.6f" % x
app("abc : " +
" ".join([to_s(i).rjust(10) for i in self.pc_lattice.abc]))
app("angles: " +
" ".join([to_s(i).rjust(10) for i in self.pc_lattice.angles]))
if is_diagonal(self.fold_matrix):
app("Diagonal folding: %s" % (str(np.diagonal(self.fold_matrix))))
else:
app("Folding matrix: %s" % str(self.fold_matrix))
if verbose:
app(
self.uf_kpoints.to_string(verbose=verbose,
title="Unfolded k-points"))
if verbose > 2:
app(self.hdr.to_string(verbose=verbose, title="Abinit Header"))
return "\n".join(lines)
def __init__(self, parent, mdf_file, **kwargs):
"""
Args:
parent:
parent window.
mdf_file:
"""
super(MdfFileTab, self).__init__(parent, -1, **kwargs)
self.mdf_file = mdf_file
splitter = wx.SplitterWindow(self, id=-1, style=wx.SP_3D)
splitter.SetSashGravity(0.95)
self.qpoints_panel = MdfQpointsPanel(splitter, mdf_file)
# Add Python shell
msg = "MDF_object is accessible via the mdf_file variable. Use mdf_file.<TAB> to access the list of methods."
msg = marquee(msg, width=len(msg) + 8, mark="#")
msg = "#" * len(msg) + "\n" + msg + "\n" + "#" * len(msg) + "\n"
# FIXME <Error>: CGContextRestoreGState: invalid context 0x0
pyshell = Shell(splitter, introText=msg, locals={"mdf_file": mdf_file})
splitter.SplitHorizontally(self.qpoints_panel, pyshell)
sizer = wx.BoxSizer(wx.VERTICAL)
sizer.Add(splitter, 1, wx.EXPAND, 5)
self.SetSizerAndFit(sizer)
def to_string(self, verbose=0):
"""String representation."""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
# TODO: Fix problem with efermi
#app(self.ebands.to_string(with_structure=False, title="Electronic Bands"))
app(
self.kpoints.to_string(verbose=verbose,
title="K-points for screening function"))
app("")
app("Number of G-vectors in screening matrices: %d" % self.ng)
app("Number of frequencies: %d (real: %d, imaginary: %d)" %
(self.nw, self.nrew, self.nimw))
if verbose:
app(str(self.params))
if verbose > 1:
app("")
app(self.hdr.to_string(verbose=verbose, title="Abinit Header"))
return "\n".join(lines)
def to_string(self):
"""Return string representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(marquee("Final structure", mark="="))
app("Number of relaxation steps performed: %d" % self.num_steps)
app(str(self.final_structure))
app("")
cart_stress_tensors, pressures = self.reader.read_cart_stress_tensors()
app("Stress tensor (Cartesian coordinates in Ha/Bohr**3):\n%s" % cart_stress_tensors[-1])
app("Pressure: %.3f [GPa]" % pressures[-1])
return "\n".join(lines)
def to_string(self):
"""Return string representation."""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(marquee("Structure", mark="="))
app(str(self.structure))
app("")
app(
self.ebands.to_string(with_structure=False,
title="Electronic Bands"))
app("XC functional: %s" % str(self.xc))
return "\n".join(lines)
def to_string(self):
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(marquee("Structure", mark="="))
app(str(self.structure))
app("")
app(marquee("Q-points", mark="="))
app(str(self.qpoints))
app("")
#app(" Number of G-vectors: %d" % self.ng)
#app(" Number of frequencies: %d (real:%d, imag%d)" % (self.nw, self.nrew, self.nimw))
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = [
"ndtset: %d, completed: %s" % (self.ndtset, self.run_completed)
]
app = lines.append
# Different cases depending whether final structures are available
# and whether structures are equivalent.
if self.run_completed:
if self.has_same_final_structures:
if self.initial_structure != self.final_structure:
# Structural relaxation.
df = dataframes_from_structures(
[self.initial_structure, self.final_structure],
index=["initial", "final"])
app("Lattice parameters:")
app(str(df.lattice))
app("Atomic coordinates:")
app(str(df.coords))
else:
# initial == final. Print final structure.
app(self.final_structure.to_string(verbose=verbose))
else:
# Final structures are not available.
if self.has_same_initial_structures:
app(self.initial_structure.to_string(verbose=verbose))
else:
df = dataframes_from_structures(
self.initial_structures,
index=[i + 1 for i in range(self.ndtset)])
app("Lattice parameters:")
app(str(df.lattice))
app("Atomic coordinates:")
app(str(df.coords))
# Print dataframe with dimensions.
dims_dataset, spginfo_dataset = self.get_dims_spginfo_dataset(
verbose=verbose)
rows = []
for dtind, dims in dims_dataset.items():
d = OrderedDict()
d["dataset"] = dtind
d.update(dims)
d.update(spginfo_dataset[dtind])
rows.append(d)
from abipy.tools.printing import print_dataframe
df = pd.DataFrame(rows, columns=list(rows[0].keys()) if rows else None)
df = df.set_index('dataset')
strio = cStringIO()
print_dataframe(df, file=strio)
strio.seek(0)
app("")
app(marquee("Dimensions of calculation", mark="="))
app("".join(strio))
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(self.ebands.to_string(with_structure=False, title="Electronic Bands"))
app(marquee("DDK perturbation", mark="="))
app("idir: {}, ipert: {}, kptopt: {}".format(self.idir, self.ipert, self.kptopt))
if verbose > 1:
app("")
app(self.hdr.to_string(verbose=verbose, title="Abinit Header"))
return "\n".join(lines)
def to_string(self, **kwargs):
"""String representation."""
lines = []
app = lines.append
for label, mdf_dict in self._mdfs.items():
app(marquee(label, mark="="))
for mdf_type, mdf in mdf_dict.items():
app("%s: %s" % (mdf_type, mdf.to_string(**kwargs)))
return "\n".join(lines)
def to_string(self):
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(marquee("Structure", mark="="))
app(str(self.structure))
if self.is_scf_run:
app("")
app("Stress tensor (Cartesian coordinates in Ha/Bohr**3):\n%s" %
self.cart_stress_tensor)
app("Pressure: %.3f [GPa]" % self.pressure)
app("")
app(
self.ebands.to_string(with_structure=False,
title="Electronic Bands"))
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
for iq, qpt in enumerate(self.qpoints):
app("[%d] %s" % (iq, repr(qpt)))
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []
app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app("symv1scf: %s" % self.symv1scf)
return "\n".join(lines)
def to_string(self, verbose=0):
"""String representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(self.ebands.to_string(with_structure=False, title="Electronic Bands"))
app("XC functional: %s" % str(self.xc))
# Add info on the field
app(marquee(self.field.__class__.__name__, mark="="))
app(str(self.field))
if verbose > 1:
app("")
app(self.hdr.to_string(verbose=verbose, title="Abinit Header"))
return "\n".join(lines)
def to_string(self, verbose=0, title=None, **kwargs):
"""
String representation. kwargs are passed to `pprint.pformat`.
Args:
verbose: Verbosity level
title: Title string.
"""
from pprint import pformat
s = pformat(self, **kwargs)
if title is not None:
return "\n".join([marquee(title, mark="="), s])
return s