Import physical constants from qe-tools instead of aiida-core

aiida_quantumespresso/data/force_constants.py

@@ -5,8 +5,8 @@
 import numpy
 from six.moves import range
 
+from qe_tools.constants import bohr_to_ang
 from aiida.orm import SinglefileData
-from aiida_quantumespresso.parsers.constants import bohr_to_ang
 
 
 class ForceConstantsData(SinglefileData):

aiida_quantumespresso/parsers/cp.py

@@ -9,11 +9,8 @@
 from aiida.parsers import Parser
 from six.moves import zip
 
-from aiida_quantumespresso.parsers.constants import (bohr_to_ang,
-                                                     hartree_to_ev,
-                                                     timeau_to_sec)
-from aiida_quantumespresso.parsers.parse_raw.cp import (parse_cp_raw_output,
-                                                         parse_cp_traj_stanzas)
+from qe_tools.constants import bohr_to_ang, hartree_to_ev, timeau_to_sec
+from aiida_quantumespresso.parsers.parse_raw.cp import parse_cp_raw_output, parse_cp_traj_stanzas
 
 
 class CpParser(Parser):

aiida_quantumespresso/parsers/matdyn.py

@@ -6,7 +6,7 @@
 from aiida import orm
 from aiida.common import exceptions
 from aiida.parsers.parser import Parser
-from aiida_quantumespresso.parsers.constants import invcm_to_THz
+from qe_tools.constants import invcm_to_THz
 from aiida_quantumespresso.calculations.matdyn import MatdynCalculation
 
 

aiida_quantumespresso/parsers/parse_raw/neb.py

@@ -11,7 +11,7 @@
 import os
 import string
 from aiida_quantumespresso.parsers import QEOutputParsingError, get_parser_info
-from aiida_quantumespresso.parsers.constants import ry_to_ev,hartree_to_ev,bohr_to_ang,ry_si,bohr_si
+from qe_tools.constants import ry_to_ev,hartree_to_ev,bohr_to_ang,ry_si,bohr_si
 from aiida_quantumespresso.parsers.parse_raw.pw import convert_qe_time_to_sec
 import six
 from six.moves import range

aiida_quantumespresso/parsers/parse_raw/ph.py

@@ -10,7 +10,7 @@
 from six.moves import zip
 
 from aiida_quantumespresso.parsers import QEOutputParsingError, get_parser_info
-from aiida_quantumespresso.parsers.constants import *
+from qe_tools.constants import *
 from aiida_quantumespresso.parsers.parse_xml.pw.legacy import parse_xml_child_bool, read_xml_card
 from aiida_quantumespresso.parsers.parse_raw.pw import convert_qe_time_to_sec
 from aiida_quantumespresso.utils.mapping import get_logging_container

aiida_quantumespresso/parsers/parse_raw/pw.py

@@ -13,8 +13,8 @@
 from six.moves import range
 
 from aiida_quantumespresso.parsers import QEOutputParsingError
-from aiida_quantumespresso.parsers.constants import ry_to_ev, bohr_to_ang, ry_si, bohr_si
 from aiida_quantumespresso.utils.mapping import get_logging_container
+from qe_tools.constants import ry_to_ev, bohr_to_ang, ry_si, bohr_si
 
 lattice_tolerance = 1.e-5
 units_suffix = '_units'

aiida_quantumespresso/parsers/parse_xml/pw/legacy.py

@@ -10,7 +10,7 @@
 
 from aiida.common.extendeddicts import AttributeDict
 from aiida_quantumespresso.parsers import QEOutputParsingError
-from aiida_quantumespresso.parsers.constants import ry_to_ev, hartree_to_ev, bohr_to_ang
+from qe_tools.constants import ry_to_ev, hartree_to_ev, bohr_to_ang
 
 units_suffix = '_units'
 default_energy_units = 'eV'

aiida_quantumespresso/parsers/parse_xml/pw/parse.py

@@ -8,7 +8,7 @@
 from xmlschema.exceptions import URLError
 
 from aiida.common.extendeddicts import AttributeDict
-from aiida_quantumespresso.parsers.constants import hartree_to_ev, bohr_to_ang, e_bohr2_to_coulomb_m2
+from qe_tools.constants import hartree_to_ev, bohr_to_ang
 
 from .exceptions import XMLParseError
 from .legacy import parse_pw_xml_pre_6_2
@@ -70,6 +70,8 @@ def parse_pw_xml_post_6_2(xml, include_deprecated_v2_keys=False):
     :param include_deprecated_v2_keys: boolean, if True, includes deprecated keys from old parser v2
     :returns: tuple of two dictionaries, with the parsed data and log messages, respectively
     """
+    e_bohr2_to_coulomb_m2 = 57.214766  # e/a0^2 to C/m^2 (electric polarization) from Wolfram Alpha
+
     logs = AttributeDict({
         'warning': [],
         'error': [],

aiida_quantumespresso/tools/dbexporters/tcod_plugins/pw.py

@@ -320,7 +320,7 @@ def get_kinetic_energy_cutoff_wavefunctions(cls, calc, **kwargs):  # pylint: dis
         """
         Returns kinetic energy cutoff for wavefunctions in eV.
         """
-        from aiida.common.constants import ry_to_ev
+        from qe_tools.constants import ry_to_ev
         parameters = calc.inputs.parameters
         ecutwfc = None
         try:
@@ -339,7 +339,7 @@ def get_kinetic_energy_cutoff_charge_density(cls, calc, **kwargs):  # pylint: di
         .. note :: by default returns 4 * ecutwfc, as indicated in
             http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
         """
-        from aiida.common.constants import ry_to_ev
+        from qe_tools.constants import ry_to_ev
         parameters = calc.inputs.parameters
         try:
             return parameters.get_dict()['SYSTEM']['ecutrho'] * ry_to_ev
@@ -359,7 +359,7 @@ def get_kinetic_energy_cutoff_EEX(cls, calc, **kwargs):  # pylint: disable=inval
         .. note :: by default returns ecutrho, as indicated in
             http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
         """
-        from aiida.common.constants import ry_to_ev
+        from qe_tools.constants import ry_to_ev
         parameters = calc.inputs.parameters
         try:
             return parameters.get_dict()['SYSTEM']['ecutfock'] * ry_to_ev

aiida_quantumespresso/utils/validation/trajectory.py

@@ -44,7 +44,7 @@ def verify_convergence_forces(trajectory, index=-1, threshold=None):
     :param threshold: the force threshold in Ry / bohr
     :return: `None` if the `forces` array or given index does not exist, `True` if threshold is valid, `False` otherwise
     """
-    from aiida.common.constants import ry_to_ev, bohr_to_ang
+    from qe_tools.constants import ry_to_ev, bohr_to_ang
 
     if threshold is None:
         return None