Commit a7d3bf29 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

updates to ASE interface. Now supports experimental Octopus feature...

updates to ASE interface.  Now supports experimental Octopus feature LatticeVectors, will not crash with spinors, input file parser can evaluate simple mathematical expressions (like 5 * angstrom) and uses a namespace to manage assignments
parent e221ad8d
This diff is collapsed.
......@@ -93,17 +93,6 @@ def read_parser_log(path):
return exec_kwargs
def read_input_file(path):
with open(path) as fd:
names, values = parse_input_file(fd)
names = normalize_names(names)
kwargs = {}
for name, value in zip(names, values):
kwargs[name] = value
return kwargs
def is_octopus_logfile(fname):
fd = open(fname)
for n, line in enumerate(fd):
......@@ -246,7 +235,8 @@ def parse(fname, fd):
print(file=fd)
print('Read Octopus keywords from input file %s' % inp_path,
file=fd)
kwargs = read_input_file(inp_path)
with open(inp_path) as inp_fd:
kwargs = parse_input_file(inp_fd)
register_octopus_keywords(pew, 'input', kwargs)
print('Read processed Octopus keywords from octparse logfile %s'
......
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