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Add error for old castep_bin files #296

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merged 4 commits into from
Apr 19, 2024
Merged

Add error for old castep_bin files #296

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77d949e
Add error for old castep_bin files #295
mducle Apr 16, 2024
2bd1cbf
Make error check slightly safer for old Castep format
ajjackson Feb 14, 2024
bc54df3
Explicitly check CASTEP version and error out if too low
ajjackson Feb 14, 2024
f48f507
Update CHANGELOG
ajjackson Feb 14, 2024
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18 changes: 16 additions & 2 deletions euphonic/readers/castep.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
from collections import defaultdict
from packaging.version import Version
import re
import struct
from typing import (Any, BinaryIO, Dict, Iterator, List, NamedTuple,
Expand Down Expand Up @@ -451,6 +452,17 @@ def read_interpolation_data(
float_type = '>f8'
first_cell_read = True
while (header := _read_entry(f).strip()) != b'END':
if header == b'BEGIN_PARAMETERS_DUMP':
castep_version: Version = Version(_read_entry(f).decode().strip())
if castep_version < Version("17.1"):
raise ValueError('Old castep file detected: '
'Euphonic only supports post-Castep 17.1 files. '
'Please rerun the calculation with a newer version '
'of Castep with the original .cell file and a '
'.castep file with a single line with the '
'"continuation: <old.castep_bin>" keyword and '
'use the new output .castep_bin file in Euphonic.')

if header == b'BEGIN_UNIT_CELL':
# CASTEP writes the cell twice: the first is the
# geometry optimised cell, the second is the original
Expand All @@ -469,8 +481,10 @@ def read_interpolation_data(
np.reshape(_read_entry(f, float_type),
(n_cells_in_sc, 3*n_atoms, 3*n_atoms)),
axes=[0, 2, 1]))
cell_origins = np.reshape(
_read_entry(f, int_type), (n_cells_in_sc, 3))

cell_origins = np.reshape(_read_entry(f, int_type),
(n_cells_in_sc, 3))

_ = _read_entry(f, int_type) # FC row not used
elif header == b'BORN_CHGS':
born = np.reshape(
Expand Down
1 change: 1 addition & 0 deletions setup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -138,6 +138,7 @@ def run_setup():
packages=packages,
include_package_data=True,
install_requires=[
'packaging',
'scipy>=1.10', # requires numpy >= 1.19.5
'seekpath>=1.1.0',
'spglib>=1.9.4',
Expand Down
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