ICODE-ADC/lammps
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75e897b2fec2f2e7923793851e08b096e787d4ad
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7 Commits

Author SHA1 Message Date
Axel Kohlmeyer
ad8a931fe4 revise/refacor Type Label section parsing and Atoms section parsing 
- do not ignore numeric type in Type Label sections
- refuse invalid numeric types that will overflow arrays
- check for duplicate numeric type entries or non-unique labels
- better error messages
- use Tokenizer class instead of sscanf()
 2022-09-04 01:01:36 -04:00
Axel Kohlmeyer
b0b62fe1ac fix death test 2022-08-30 12:32:22 -04:00
Axel Kohlmeyer
70a157f371 add test for EFF package properties 2022-08-30 11:41:52 -04:00
Axel Kohlmeyer
58fcf26581 add first tests for compute property/atom 2022-08-29 23:32:41 -04:00
Axel Kohlmeyer
74bbbb9e17 rename "set spin" to "set spin/atom" and "set spin/random" to "set spin/atom/random" 
this also adds unit tests and improves error checking and messages
 2022-08-28 19:24:32 -04:00
Axel Kohlmeyer
bb6ea422b7 avoid global namespace import in header, more consistency 2022-08-28 17:22:26 -04:00
Axel Kohlmeyer
42ef22619a add unit test for set and compute property/atom 2022-08-27 16:19:28 -04:00