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Version metadata into output files
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This commit is contained in:
Marek Nečada 2022-06-21 08:33:35 +03:00
parent 260b053102
commit a1472f3db6
8 changed files with 48 additions and 29 deletions
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9
misc/finiterectlat-constant-driving.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3 #!/usr/bin/env python3
import math import math
from qpms.argproc import ArgParser, make_dict_action, sslice from qpms.argproc import ArgParser, make_dict_action, sslice, annotate_pdf_metadata
figscale=3 figscale=3
ap = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'single_omega']) ap = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'single_omega'])
@ -44,7 +44,7 @@ import numpy as np
import qpms import qpms
from qpms.cybspec import BaseSpec from qpms.cybspec import BaseSpec
from qpms.cytmatrices import CTMatrix, TMatrixGenerator from qpms.cytmatrices import CTMatrix, TMatrixGenerator
from qpms.qpms_c import Particle from qpms.qpms_c import Particle, qpms_library_version
from qpms.cymaterials import EpsMu, EpsMuGenerator, LorentzDrudeModel, lorentz_drude from qpms.cymaterials import EpsMu, EpsMuGenerator, LorentzDrudeModel, lorentz_drude
from qpms.cycommon import DebugFlags, dbgmsg_enable from qpms.cycommon import DebugFlags, dbgmsg_enable
from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar
@ -225,7 +225,7 @@ for iri in range(ss.nirreps):
scattered_full[spi, y] += scattered_ir_unpacked[spi, y] scattered_full[spi, y] += scattered_ir_unpacked[spi, y]
if a.save_gradually: if a.save_gradually:
iriout = outfile_tmp + ".%d" % iri iriout = outfile_tmp + ".%d" % iri
np.savez(iriout, iri=iri, meta=vars(a), np.savez(iriout, iri=iri, meta={**vars(a), 'qpms_version' : qpms.__version__()},
omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases, omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases,
positions = ss.positions[:,:2], positions = ss.positions[:,:2],
scattered_ir_packed = scattered_ir[iri], scattered_ir_packed = scattered_ir[iri],
@ -251,7 +251,7 @@ if not math.isnan(a.ccd_distance):
logging.info("Far fields done") logging.info("Far fields done")
outfile = defaultprefix + ".npz" if a.output is None else a.output outfile = defaultprefix + ".npz" if a.output is None else a.output
np.savez(outfile, meta=vars(a), np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()},
omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases, omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases,
positions = ss.positions[:,:2], positions = ss.positions[:,:2],
scattered_ir_packed = scattered_ir, scattered_ir_packed = scattered_ir,
@ -355,6 +355,7 @@ if a.plot or (a.plot_out is not None):
axes[y,gg].yaxis.set_major_formatter(plt.NullFormatter()) axes[y,gg].yaxis.set_major_formatter(plt.NullFormatter())
fig.text(0, 0, str(slicepairs[spi]), horizontalalignment='left', verticalalignment='bottom') fig.text(0, 0, str(slicepairs[spi]), horizontalalignment='left', verticalalignment='bottom')
pp.savefig() pp.savefig()
annotate_pdf_metadata(pp, scriptname="finiterectlat-constant-driving.py")
pp.close() pp.close()
exit(0) exit(0)

10
misc/finiterectlat-modes.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3 #!/usr/bin/env python3
import math import math
from qpms.argproc import ArgParser from qpms.argproc import ArgParser, annotate_pdf_metadata
ap = ArgParser(['rectlattice2d_finite', 'background_analytical', 'single_particle', 'single_lMax', ]) ap = ArgParser(['rectlattice2d_finite', 'background_analytical', 'single_particle', 'single_lMax', ])
@ -100,7 +100,7 @@ results['inside_contour'] = inside_ellipse((results['eigval'].real, results['eig
results['refractive_index_internal'] = [medium(om).n for om in results['eigval']] results['refractive_index_internal'] = [medium(om).n for om in results['eigval']]
outfile = defaultprefix + (('_ir%s_%s.npz' % (str(iri), irname)) if iri is not None else '.npz') if a.output is None else a.output outfile = defaultprefix + (('_ir%s_%s.npz' % (str(iri), irname)) if iri is not None else '.npz') if a.output is None else a.output
np.savez(outfile, meta=vars(a), **results) np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, **results)
logging.info("Saved to %s" % outfile) logging.info("Saved to %s" % outfile)
exit(0) exit(0)
@ -110,7 +110,7 @@ if a.plot or (a.plot_out is not None):
import matplotlib import matplotlib
matplotlib.use('pdf') matplotlib.use('pdf')
from matplotlib import pyplot as plt from matplotlib import pyplot as plt
from matplotlib.backends.backend_pdf import PdfPages
fig = plt.figure() fig = plt.figure()
ax = fig.add_subplot(111) ax = fig.add_subplot(111)
ax.plot(sinalpha_list, σ_ext*1e12,label='$\sigma_\mathrm{ext}$') ax.plot(sinalpha_list, σ_ext*1e12,label='$\sigma_\mathrm{ext}$')
@ -121,7 +121,9 @@ if a.plot or (a.plot_out is not None):
ax.set_ylabel('$\sigma/\mathrm{\mu m^2}$') ax.set_ylabel('$\sigma/\mathrm{\mu m^2}$')
plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
fig.savefig(plotfile) with PdfPages(plotfile) as pdf:
pdf.savefig(fig)
annotate_pdf_metadata(pdf, scriptname='finiterectlat-modes.py')
exit(0) exit(0)

6
misc/finiterectlat-scatter.py
View File

@ -111,7 +111,7 @@ for i, omega in enumerate(ap.allomegas):
σ_scat_arr_ir[i, j, iri] = np.vdot(fi,np.dot(translation_matrix, fi)).real/wavenumber**2 σ_scat_arr_ir[i, j, iri] = np.vdot(fi,np.dot(translation_matrix, fi)).real/wavenumber**2
if a.save_gradually: if a.save_gradually:
iriout = outfile_tmp + ".%d.%d" % (i, iri) iriout = outfile_tmp + ".%d.%d" % (i, iri)
np.savez(iriout, omegai=i, iri=iri, meta=vars(a), omega=omega, k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph), np.savez(iriout, omegai=i, iri=iri, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omega=omega, k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
wavenumber=wavenumber, σ_ext_list_ir=σ_ext_arr_ir[i,:,iri], σ_scat_list_ir=σ_scat_list_ir[i,:,iri]) wavenumber=wavenumber, σ_ext_list_ir=σ_ext_arr_ir[i,:,iri], σ_scat_list_ir=σ_scat_list_ir[i,:,iri])
logging.info("partial results saved to %s"%iriout) logging.info("partial results saved to %s"%iriout)
@ -122,7 +122,8 @@ for i, omega in enumerate(ap.allomegas):
outfile = defaultprefix + ".npz" if a.output is None else a.output outfile = defaultprefix + ".npz" if a.output is None else a.output
np.savez(outfile, meta=vars(a), k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph), np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()},
k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr, σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr,
σ_ext_ir=σ_ext_arr_ir,σ_abs_ir=σ_abs_arr_ir,σ_scat_ir=σ_scat_arr_ir, omega=ap.allomegas, wavenumbers=wavenumbers σ_ext_ir=σ_ext_arr_ir,σ_abs_ir=σ_abs_arr_ir,σ_scat_ir=σ_scat_arr_ir, omega=ap.allomegas, wavenumbers=wavenumbers
) )
@ -231,6 +232,7 @@ if a.plot or (a.plot_out is not None):
pdf.savefig(fig) pdf.savefig(fig)
plt.close(fig) plt.close(fig)
annotate_pdf_metadata(pdf, scriptname="finiterectlat-scatter.py")
exit(0) exit(0)

9
misc/infiniterectlat-k0realfreqsvd.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3 #!/usr/bin/env python3
import math import math
from qpms.argproc import ArgParser from qpms.argproc import ArgParser, annotate_pdf_metadata
ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq']) ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq'])
ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)') ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
@ -93,7 +93,7 @@ for i, omega in enumerate(omegas):
SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False) SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False)
outfile = defaultprefix + ".npz" if a.output is None else a.output outfile = defaultprefix + ".npz" if a.output is None else a.output
np.savez(outfile, meta=vars(a), omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
) )
logging.info("Saved to %s" % outfile) logging.info("Saved to %s" % outfile)
@ -102,6 +102,7 @@ if a.plot or (a.plot_out is not None):
import matplotlib import matplotlib
matplotlib.use('pdf') matplotlib.use('pdf')
from matplotlib import pyplot as plt from matplotlib import pyplot as plt
from matplotlib.backends.backend_pdf import PdfPages
fig = plt.figure() fig = plt.figure()
ax = fig.add_subplot(111) ax = fig.add_subplot(111)
@ -119,7 +120,9 @@ if a.plot or (a.plot_out is not None):
ax.legend() ax.legend()
plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
fig.savefig(plotfile) with PdfPages(plotfile) as pdf:
pdf.savefig(fig)
annotate_pdf_metadata(pdf, scriptname='infiniterectlat-k0realfreqsvd.py')
exit(0) exit(0)

6
misc/infiniterectlat-scatter.py
View File

@ -2,7 +2,7 @@
import math import math
pi = math.pi pi = math.pi
from qpms.argproc import ArgParser from qpms.argproc import ArgParser, annotate_pdf_metadata
ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq_real_ng', 'planewave']) ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq_real_ng', 'planewave'])
ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)') ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
@ -106,7 +106,7 @@ with pgsl_ignore_error(15): # avoid gsl crashing on underflow
σ_abs_arr = σ_ext_arr - σ_scat_arr σ_abs_arr = σ_ext_arr - σ_scat_arr
outfile = defaultprefix + ".npz" if a.output is None else a.output outfile = defaultprefix + ".npz" if a.output is None else a.output
np.savez(outfile, meta=vars(a), dir_sph=dir_sph_list, k_cart = k_cart_arr, omega = ap.allomegas, E_cart = E_cart_list, wavenumbers= wavenumbers, σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr, unitcell_area=ss.unitcell_volume np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, dir_sph=dir_sph_list, k_cart = k_cart_arr, omega = ap.allomegas, E_cart = E_cart_list, wavenumbers= wavenumbers, σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr, unitcell_area=ss.unitcell_volume
) )
logging.info("Saved to %s" % outfile) logging.info("Saved to %s" % outfile)
@ -214,6 +214,6 @@ if a.plot or (a.plot_out is not None):
pdf.savefig(fig) pdf.savefig(fig)
plt.close(fig) plt.close(fig)
annotate_pdf_metadata(pdf)
exit(0) exit(0)

10
misc/lat2d_modes.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3 #!/usr/bin/env python3
import math import math
from qpms.argproc import ArgParser, sfloat from qpms.argproc import ArgParser, sfloat, annotate_pdf_metadata
ap = ArgParser(['const_real_background', 'lattice2d', 'multi_particle']) # TODO general analytical background ap = ArgParser(['const_real_background', 'lattice2d', 'multi_particle']) # TODO general analytical background
@ -112,7 +112,7 @@ res['inside_contour'] = inside_ellipse((res['eigval'].real, res['eigval'].imag),
#del res['omega'] If contour points are not needed... #del res['omega'] If contour points are not needed...
#del res['ImTW'] # not if dbg=false anyway #del res['ImTW'] # not if dbg=false anyway
outfile = defaultprefix + ".npz" if a.output is None else a.output outfile = defaultprefix + ".npz" if a.output is None else a.output
np.savez(outfile, meta=vars(a), empty_freqs=np.array(empty_freqs), np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, empty_freqs=np.array(empty_freqs),
ss_positions=ss.positions, ss_fullvec_poffsets=ss.fullvec_poffsets, ss_positions=ss.positions, ss_fullvec_poffsets=ss.fullvec_poffsets,
ss_fullvec_psizes=ss.fullvec_psizes, ss_fullvec_psizes=ss.fullvec_psizes,
ss_bspecs_flat = np.concatenate(ss.bspecs), ss_bspecs_flat = np.concatenate(ss.bspecs),
@ -132,6 +132,7 @@ if a.plot or (a.plot_out is not None):
import matplotlib import matplotlib
matplotlib.use('pdf') matplotlib.use('pdf')
from matplotlib import pyplot as plt from matplotlib import pyplot as plt
from matplotlib.backends.backend_pdf import PdfPages
fig = plt.figure() fig = plt.figure()
ax = fig.add_subplot(111,) ax = fig.add_subplot(111,)
@ -155,8 +156,11 @@ if a.plot or (a.plot_out is not None):
ax.set_ylim([ymin-.1*yspan, ymax+.1*yspan]) ax.set_ylim([ymin-.1*yspan, ymax+.1*yspan])
ax.set_xlabel('$\hbar \Re \omega / \mathrm{eV}$') ax.set_xlabel('$\hbar \Re \omega / \mathrm{eV}$')
ax.set_ylabel('$\hbar \Im \omega / \mathrm{meV}$') ax.set_ylabel('$\hbar \Im \omega / \mathrm{meV}$')
plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
fig.savefig(plotfile) with PdfPages(plotfile) as pdf:
pdf.savefig(fig)
annotate_pdf_metadata(pdf, scriptname='lat2d_modes.py')
exit(0) exit(0)

9
misc/lat2d_realfreqsvd.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3 #!/usr/bin/env python3
import math import math
from qpms.argproc import ArgParser, sfloat from qpms.argproc import ArgParser, sfloat, annotate_pdf_metadata
ap = ArgParser(['background', 'lattice2d', 'multi_particle', 'omega_seq']) ap = ArgParser(['background', 'lattice2d', 'multi_particle', 'omega_seq'])
@ -88,7 +88,7 @@ for i, omega in enumerate(omegas):
SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False) SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False)
outfile = defaultprefix + ".npz" if a.output is None else a.output outfile = defaultprefix + ".npz" if a.output is None else a.output
np.savez(outfile, meta=vars(a), omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
) )
logging.info("Saved to %s" % outfile) logging.info("Saved to %s" % outfile)
@ -97,6 +97,7 @@ if a.plot or (a.plot_out is not None):
import matplotlib import matplotlib
matplotlib.use('pdf') matplotlib.use('pdf')
from matplotlib import pyplot as plt from matplotlib import pyplot as plt
from matplotlib.backends.backend_pdf import PdfPages
fig = plt.figure() fig = plt.figure()
ax = fig.add_subplot(111) ax = fig.add_subplot(111)
@ -120,7 +121,9 @@ if a.plot or (a.plot_out is not None):
ax.legend() ax.legend()
plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
fig.savefig(plotfile) with PdfPages(plotfile) as pdf:
pdf.savefig(fig)
annotate_pdf_metadata(pdf, scriptname='lat2d_realfreqsvd.py')
exit(0) exit(0)

10
misc/rectlat_simple_modes.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3 #!/usr/bin/env python3
import math import math
from qpms.argproc import ArgParser from qpms.argproc import ArgParser, annotate_pdf_metadata
ap = ArgParser(['rectlattice2d', 'const_real_background', 'single_particle', 'single_lMax']) # const_real_background needed for calculation of the diffracted orders ap = ArgParser(['rectlattice2d', 'const_real_background', 'single_particle', 'single_lMax']) # const_real_background needed for calculation of the diffracted orders
ap.add_argument("-k", nargs=2, type=float, required=True, help='k vector', metavar=('K_X', 'K_Y')) ap.add_argument("-k", nargs=2, type=float, required=True, help='k vector', metavar=('K_X', 'K_Y'))
@ -116,7 +116,7 @@ res['refractive_index_internal'] = [emg(om).n for om in res['eigval']]
#del res['omega'] If contour points are not needed... #del res['omega'] If contour points are not needed...
#del res['ImTW'] # not if dbg=false anyway #del res['ImTW'] # not if dbg=false anyway
outfile = defaultprefix + ".npz" if a.output is None else a.output outfile = defaultprefix + ".npz" if a.output is None else a.output
np.savez(outfile, meta=vars(a), empty_freqs=np.array(empty_freqs), np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, empty_freqs=np.array(empty_freqs),
ss_positions=ss.positions, ss_fullvec_poffsets=ss.fullvec_poffsets, ss_positions=ss.positions, ss_fullvec_poffsets=ss.fullvec_poffsets,
ss_fullvec_psizes=ss.fullvec_psizes, ss_fullvec_psizes=ss.fullvec_psizes,
ss_bspecs_flat = np.concatenate(ss.bspecs), ss_bspecs_flat = np.concatenate(ss.bspecs),
@ -133,6 +133,7 @@ if a.plot or (a.plot_out is not None):
import matplotlib import matplotlib
matplotlib.use('pdf') matplotlib.use('pdf')
from matplotlib import pyplot as plt from matplotlib import pyplot as plt
from matplotlib.backends.backend_pdf import PdfPages
fig = plt.figure() fig = plt.figure()
ax = fig.add_subplot(111,) ax = fig.add_subplot(111,)
@ -156,8 +157,11 @@ if a.plot or (a.plot_out is not None):
ax.set_ylim([ymin-.1*yspan, ymax+.1*yspan]) ax.set_ylim([ymin-.1*yspan, ymax+.1*yspan])
ax.set_xlabel('$\hbar \Re \omega / \mathrm{eV}$') ax.set_xlabel('$\hbar \Re \omega / \mathrm{eV}$')
ax.set_ylabel('$\hbar \Im \omega / \mathrm{meV}$') ax.set_ylabel('$\hbar \Im \omega / \mathrm{meV}$')
plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
fig.savefig(plotfile) with PdfPages(plotfile) as pdf:
pdf.savefig(fig)
annotate_pdf_metadata(pdf, scriptname="rectlat_simple_modes.py")
exit(0) exit(0)