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molmod / QuickFF

A Python code to quickly derive ab initio parameterized force fields.
GNU General Public License v3.0
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Input bug qff-input-ei #21

Open SanderBorgmans opened 3 years ago

SanderBorgmans commented 3 years ago

The list_of_atypes option can't be used as the parser expects either an ffatype level or the word 'list_of_atypes' instead of an actual list.

https://github.com/molmod/QuickFF/blob/6af98ad800e25d4728cb75ddd91fbb81c5b51592/quickff/scripts.py#L64

lvduyfhu commented 3 years ago

This should be fixed in release v2.2.7