Added tests_config.yaml and TMV6 in list of tests to be performed.

turbomoleio/testfiles/outputs/TM_v7.6/tests_config.yaml

@@ -0,0 +1,49 @@
+testlist:
+  aoforce:
+    - aceton_full
+  dscf:
+    - h2o_uhf
+#    - nh3_dftd1  # DFT-D1 is not working in Turbomole 7.6
+    - aceton_dftd3_tzvp
+    - nh3_cosmo_fermi
+    - h2o_std
+  egrad:
+    - h2o_sym
+    - h3cbr_nosym
+  escf:
+    - no3_ridft_cosmo
+    - h2o_ridft_rpat
+    - Al6_columns
+  grad:
+    - h2o_std
+  jobex:
+    - no3_ridft
+    - h2o_dscf
+    - h2o_mp2_ridft_rimp2
+    - h2o_mp2_dscf_mpgrad
+#    - h2o_mp2_dscf_mpgrad_cosmo
+    - h2o_mp2_dscf_mpgrad_cosmo_nosym
+  mpgrad:
+    - h2o_std_mp2
+    - h2o_std_mp2_gradient
+  rdgrad:
+    - h2o_dftd3-bj
+  relax:
+    - h2o_cartesian
+    - h2o_internal
+  ricc2:
+    - h2o_std_mp2
+  ridft:
+    - h2o_dftd3-bj_not_conv
+    - b28_many_irreps
+    - h2o_dftd2_marij
+    - nh3_rijk_libxc_m06
+  rimp2:
+    - h2o_std_mp2
+  riper:
+    - h_chain
+    - graphene
+    - bulk_LiH
+  statpt:
+    - aceton_cartesian
+    - h3cbr_internal

turbomoleio/testfiles/utils.py

@@ -47,7 +47,7 @@
 from turbomoleio.output.states import EigerRunner, States
 
 TESTDIR = os.path.split(__file__)[0]
-TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1"]
+TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1", "TM_v7.6"]
 TESTS_CONFIGS_TM_VERSIONS = {
     tmv: loadfn(os.path.join(TESTDIR, "outputs", tmv, "tests_config.yaml"))
     for tmv in TM_VERSIONS