Support for TM v7.6 #33
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karnajitsen
approved these changes
Feb 28, 2023
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Closed as merged through #43 |
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This PR adds the support for turbomole v7.6.
Notably the header of turbomole now uses the convention
V7-6to denote the version. The parsing of the header has been adapted to catch it and convert it to7.6The integrations tests pass. Most of the tests on the outputs pass with some differences on the numerical values, but apparently no problem with the parsing. One of the output tests turned out to be broken (
h2o_mp2_dscf_mpgrad_cosmo) because apparently TM does not support anymore the use of symmetries and cosmo in a gradient calculation. The test has been disabled and replaced by an equivalent one, just with the symmetries disabled (h2o_mp2_dscf_mpgrad_cosmo_nosym).Few tests are likely going to fail for the same reasons as in #29. These should be fixed once those updates are merged in
develop.