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data/ 1244 (11 years ago) by jmduarteg: Finally ASA/BSA comparison to PISA test passes. Have to exclude one case where slight difference interface area values led to different sorting and so comparsion doesn't work. This will still be a problem whenever that happens (whenever different sorting of PISA vs ours) 1251 (11 years ago) by jmduarteg: Some more complete tests. 1249 (11 years ago) by jmduarteg: Some optimisation of the asa code, run time improved substantially. 1218 (11 years ago) by jmduarteg: Fixed bug: was null pointing in parsing NMR cif files because they don't have crystal parameter fields. Now skipping that properly. Added NMR test entry to test cases. 1008 (12 years ago) by hstehr: refactoring: adapting test packages to match new package structure
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