From e74f5deceb8d080ad1f5c2c9f86b82be94ff8488 Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Fri, 9 Aug 2019 14:29:10 +0200
Subject: [PATCH] Fixed bad failiure condition in k point handling.
---
quantumespressoparser/parser_quantum_espresso.py | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/quantumespressoparser/parser_quantum_espresso.py b/quantumespressoparser/parser_quantum_espresso.py
index 49d2e1c..0c85fdb 100644
--- a/quantumespressoparser/parser_quantum_espresso.py
+++ b/quantumespressoparser/parser_quantum_espresso.py
@@ -541,7 +541,7 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
else:
raise RuntimeError("unknown atpos_units: %s" % (atpos_units))
LOGGER.info('NewAtpos')
- elif old_system is not None:
+ elif old_system is not None and old_system['atom_positions'] is not None:
atpos_cart = old_system['atom_positions'][-1]
LOGGER.info('OldAtpos')
else:
@@ -587,7 +587,7 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
backend.addArrayValues('x_qe_k_info_vec', np.array([
section['x_qe_t_k_info_vec_x'], section['x_qe_t_k_info_vec_y'], section['x_qe_t_k_info_vec_z']
]).T)
- elif old_system is not None:
+ elif old_system is not None and old_system['x_qe_k_info_vec'] is not None:
# unless espresso explicitly writes new k-points, sampling is kept fixed
backend.addArrayValues('x_qe_k_info_vec', old_system['x_qe_k_info_vec'][-1])
else:
@@ -595,7 +595,7 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
if section['x_qe_t_k_info_ik'] is not None:
backend.addArrayValues('x_qe_k_info_ik', np.array(section['x_qe_t_k_info_ik']))
- elif old_system is not None:
+ elif old_system is not None and old_system['x_qe_k_info_ik'] is not None:
# unless espresso explicitly writes new k-points, sampling is kept fixed
backend.addArrayValues('x_qe_k_info_ik', old_system['x_qe_k_info_ik'][-1])
else:
@@ -603,7 +603,7 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
if section['x_qe_t_k_info_wk'] is not None:
backend.addArrayValues('x_qe_k_info_wk', np.array(section['x_qe_t_k_info_wk']))
- elif old_system is not None:
+ elif old_system is not None and old_system['x_qe_k_info_wk'] is not None:
# unless espresso explicitly writes new k-points, sampling is kept fixed
backend.addArrayValues('x_qe_k_info_wk', old_system['x_qe_k_info_wk'][-1])
else:
@@ -614,7 +614,7 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
backend.addArrayValues('x_qe_dense_FFT_grid', np.array([
section['x_qe_t_dense_FFT_grid_x'], section['x_qe_t_dense_FFT_grid_y'], section['x_qe_t_dense_FFT_grid_z']
]).T)
- elif old_system is not None:
+ elif old_system is not None and old_system['x_qe_dense_FFT_grid'] is not None:
# unless espresso explicitly writes new FFT grid info, sampling is kept fixed
backend.addArrayValues('x_qe_dense_FFT_grid', old_system['x_qe_dense_FFT_grid'][-1])
else:
@@ -647,7 +647,7 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
backend.addArrayValues('number_of_electrons', np.array([
section['x_qe_t_number_of_electrons'][-1]
]))
- elif old_system is not None:
+ elif old_system is not None and old_system['number_of_electrons'] is not None:
backend.addArrayValues('number_of_electrons', old_system['number_of_electrons'][-1])
else:
raise Exception("missing info about number of electrons in system")
--
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