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https://github.com/triqs/dft_tools
synced 2024-06-29 00:15:00 +02:00
(style) add proper logging for warnings and debug info
This commit is contained in:
Oleg Peil
parent
1c9190496d
commit
2b93019874
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@ -40,6 +40,36 @@ from . import vaspio
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from .inpconf import ConfigParameters
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from .elstruct import ElectronicStructure
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from .plotools import generate_plo, output_as_text
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import logging
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class PloFormatter(logging.Formatter):
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def format(self, record):
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# Save the original format
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_style = self._style
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# Customized WARNING format
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if record.levelno == logging.WARNING:
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self._style = logging.PercentStyle("\n!!! WARNING !!!: %(msg)s\n")
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result = super().format(record)
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# Restore the original format
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self._style = _style
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return result
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# Uncomment this to get extra output
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#logging.basicConfig(level=logging.DEBUG)
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# Main logger from which all other loggers should be inherited
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main_log = logging.getLogger('plovasp')
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main_log.propagate = False
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handler = logging.StreamHandler(sys.stdout)
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formatter = PloFormatter("[%(levelname)s]:[%(name)s]: %(message)s")
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handler.setFormatter(formatter)
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main_log.addHandler(handler)
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def generate_and_output_as_text(conf_filename, vasp_dir):
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"""
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@ -29,20 +29,17 @@ r"""
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Storage and manipulation on projector shells.
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"""
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def issue_warning(message):
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"""
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Issues a warning.
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"""
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print()
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print(" !!! WARNING !!!: " + message)
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print()
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import itertools as it
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import logging
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import numpy as np
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from . import atm
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np.set_printoptions(suppress=True)
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log = logging.getLogger('plovasp.proj_shell')
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################################################################################
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################################################################################
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#
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@ -60,38 +57,50 @@ class ProjectorShell:
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Parameters:
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- sh_pars (dict) : shell parameters from the config-file
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- proj_raw (numpy.array) : array of raw projectors
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- proj_raw (numpy.array) : array of raw projectors from LOCPROJ
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- proj_params (list[dict]) : parameters of raw projectors from LOCPROJ
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- nc_flag (bool) : True if projectors are for non-collinear magnetic state
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"""
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def __init__(self, sh_pars, proj_raw, proj_params, kmesh, structure, nc_flag):
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self.lorb = sh_pars['lshell']
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self.ions = sh_pars['ions']
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self.user_index = sh_pars['user_index']
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log.debug(f"-- Shell index: {self.user_index}")
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self.corr = sh_pars['corr']
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self.ion_sort = [sh_pars['ion_sort']]
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self.nc_flag = nc_flag
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# try:
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# self.tmatrix = sh_pars['tmatrix']
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# except KeyError:
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# self.tmatrix = None
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self.lm1 = self.lorb**2
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self.lm2 = (self.lorb+1)**2
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self.lm2 = (self.lorb + 1)**2
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self.nion = self.ions['nion']
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# Extract ion list and equivalence classes (ion sorts)
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# Extract ion list and equivalence classes (ion sorts)
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# `ion_sort` contains actual indices of ions representing an equivalence class
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self.ion_list = sorted(it.chain(*self.ions['ion_list']))
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log.debug(f"-- ions: {self.ions}")
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log.debug(f"-- ion_list: {self.ion_list}")
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if self.ion_sort[0] is None:
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self.ion_sort = []
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# Not the most efficient algorithm but ensures that ion indices are properly
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# ordered in the resulting `ion_sort`
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for ion in self.ion_list:
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for icl, eq_cl in enumerate(self.ions['ion_list']):
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# Representative ion index of equivalence class `eq_cl`
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ion_rep = eq_cl[0]
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if ion in eq_cl:
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log.debug(f"-- adding to equivalence class ({icl}, {eq_cl})")
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log.debug(f"-- ion = {ion}, ion_rep = {ion_rep}")
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self.ion_sort.append(ion_rep + 1) # Enumerate classes starting from 1
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break
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log.debug(f"-- ion_sort: {self.ion_sort}")
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self.ndim = self.extract_tmatrices(sh_pars)
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self.extract_projectors(proj_raw, proj_params, kmesh, structure)
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@ -121,14 +130,13 @@ class ProjectorShell:
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if self.nc_flag == False:
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nm = self.lm2 - self.lm1
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else:
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nm = 2*(self.lm2 - self.lm1)
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nm = 2 * (self.lm2 - self.lm1)
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if 'tmatrices' in sh_pars:
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self.do_transform = True
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if 'tmatrix' in sh_pars:
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mess = "Both TRANSFORM and TRANSFILE are specified, TRANSFORM will be ignored."
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issue_warning(mess)
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log.warning("Both TRANSFORM and TRANSFILE are specified, TRANSFORM will be ignored")
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raw_matrices = sh_pars['tmatrices']
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nrow, ncol = raw_matrices.shape
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@ -37,9 +37,11 @@ r"""
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- EIGENVAL
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- DOSCAR
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"""
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import logging
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import numpy as np
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import re
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#import plocar_io.c_plocar_io as c_plocar_io
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log = logging.getLogger('plovasp.vaspio')
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def read_lines(filename):
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r"""
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@ -83,12 +85,13 @@ class VaspData:
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except (IOError, StopIteration):
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self.eigenval.eigs = None
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self.eigenval.ferw = None
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print("!!! WARNING !!!: Error reading from EIGENVAL, trying LOCPROJ")
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log.warning("Error reading from EIGENVAL, trying LOCPROJ...")
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try:
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self.doscar.from_file(vasp_dir)
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except (IOError, StopIteration):
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if efermi_required:
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print("!!! WARNING !!!: Error reading from Efermi from DOSCAR, trying LOCPROJ")
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log.warning("Error reading Efermi from DOSCAR, trying LOCPROJ...")
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try:
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self.plocar.efermi
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self.doscar.efermi = self.plocar.efermi
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@ -96,7 +99,7 @@ class VaspData:
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raise Exception("Efermi cannot be read from DOSCAR or LOCPROJ")
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else:
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# TODO: This a hack. Find out a way to determine ncdij without DOSCAR
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print("!!! WARNING !!!: Error reading from DOSCAR, taking Efermi from config")
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log.warning("Error reading Efermi from DOSCAR, taking from config")
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self.doscar.ncdij = self.plocar.nspin
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################################################################################
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@ -168,14 +171,14 @@ class Plocar:
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# VASP.6.
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self.nspin = self.ncdij if self.ncdij < 4 else 1
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print("ISPIN is {}".format(self.nspin))
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log.debug("ISPIN is {}".format(self.nspin))
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self.nspin_band = 2 if self.ncdij == 2 else 1
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try:
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self.efermi = float(sline[4])
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except:
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print("!!! WARNING !!!: Error reading E-Fermi from LOCPROJ, trying DOSCAR")
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log.warning("Error reading Efermi from LOCPROJ, trying DOSCAR...")
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plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex)
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proj_params = [{} for i in range(nproj)]
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@ -189,7 +192,8 @@ class Plocar:
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self.ncdij = 1
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else:
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self.nc_flag = 0
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print("NC FLAG : {}".format(self.nc_flag))
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log.debug("NC FLAG : {}".format(self.nc_flag))
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# First read the header block with orbital labels
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line = self.search_for(f, "^ *ISITE")
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