| ... | ... | @@ -457,4 +457,8 @@ There are a number of failed test cases, see notes note at [end](#testing-2). |
|
|
|
|
|
|
|
# Testing
|
|
|
|
|
|
|
|
The test script doqmtests.mpi has been used to test these builds on a TX2 system. Currently there are a number of failed tests (currently 44 from 240 tests) many of which are for minor numerical differences. Further details regarding this will be provided here shortly. |
|
|
\ No newline at end of file |
|
|
|
Testing of NWCHem 6.8 with both gcc and Arm compiler.
|
|
|
|
The test script doqmtests.mpi has been used to test these builds on a TX2 system. Currently there are a number of failed tests (currently 20 from 240 tests)
|
|
|
|
|
|
|
|
The following test cases from doqmtests.mpi fail for very minor numerical differences and are deemed acceptable.
|
|
|
|
Ar_scs-mp2_cc-vqz, He_scs-mp2_cc-vqz, Ne_scs-mp2_cc-vqz, acr_lcblyp.ok, bf_cis.ok, ch3f-lc-wpbe, ch3f-lc-wpbeh, ch3f_zora_shielding, ch3radical_rot, ch3radical_unrot, cho_bp_props, cytosine_ccsd, dft_xdm1, etf_hcons, h2o_vscf, hi_zora_sf, mp2_si2h6, oh2, oniom4, prop_cg_nh3_b3lyp, tce_cr_eom_t_ozone, tce_eomsd_eomsol1, tce_eomsd_eomsol2, uoverlap. |
