Checked unit and integration tests. Updated reference files to 7.8.1.

Matgenix · Sep 6, 2024 · eb0c81e · eb0c81e
1 parent e06e234
commit eb0c81e
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diff --git a/src/turbomoleio/testing/__init__.py b/src/turbomoleio/testing/__init__.py
@@ -47,7 +47,7 @@
 from turbomoleio.output.parser import Parser
 from turbomoleio.output.states import EigerRunner, States
 
-TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1", "TM_v7.6", "TM_v7.7.1"]
+TM_VERSIONS = ["TM_v7.3", "TM_v7.3.1", "TM_v7.4.1", "TM_v7.5.1", "TM_v7.6", "TM_v7.7.1", "TM_v7.8.1"]
 PARSER_METHODS = [
     "all_done",
     "header",

diff --git a/tests/test_data/integration/control/dscf_aoforce_h2o_sym b/tests/test_data/integration/control/dscf_aoforce_h2o_sym
@@ -25,7 +25,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_aoforce_nh3_sym b/tests/test_data/integration/control/dscf_aoforce_nh3_sym
@@ -23,7 +23,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_h2o_charged b/tests/test_data/integration/control/dscf_escf_h2o_charged
@@ -30,7 +30,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=1.000  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_h2o_std b/tests/test_data/integration/control/dscf_escf_h2o_std
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_h2o_triplet b/tests/test_data/integration/control/dscf_escf_h2o_triplet
@@ -25,7 +25,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_nh3_charged b/tests/test_data/integration/control/dscf_escf_nh3_charged
@@ -28,7 +28,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=1.000  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_nh3_set_dict b/tests/test_data/integration/control/dscf_escf_nh3_set_dict
@@ -27,7 +27,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_nh3_std b/tests/test_data/integration/control/dscf_escf_nh3_std
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_nh3_triplet b/tests/test_data/integration/control/dscf_escf_nh3_triplet
@@ -23,7 +23,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_relax_h2o_nosym b/tests/test_data/integration/control/dscf_escf_relax_h2o_nosym
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_escf_relax_nh3_nosym b/tests/test_data/integration/control/dscf_escf_relax_nh3_nosym
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_grad_statpt_h2o_sym b/tests/test_data/integration/control/dscf_grad_statpt_h2o_sym
@@ -26,7 +26,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_grad_statpt_nh3_sym b/tests/test_data/integration/control/dscf_grad_statpt_nh3_sym
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_h2o_cosmo b/tests/test_data/integration/control/dscf_h2o_cosmo
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_h2o_hf b/tests/test_data/integration/control/dscf_h2o_hf
@@ -22,7 +22,6 @@ $scfconv        6
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_h2o_ired b/tests/test_data/integration/control/dscf_h2o_ired
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_h2o_std b/tests/test_data/integration/control/dscf_h2o_std
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_copymo_alpha_unpaired b/tests/test_data/integration/control/dscf_nh3_copymo_alpha_unpaired
@@ -28,7 +28,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=1.000  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_copymo_mos b/tests/test_data/integration/control/dscf_nh3_copymo_mos
@@ -23,7 +23,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_copymo_mos_unpaired b/tests/test_data/integration/control/dscf_nh3_copymo_mos_unpaired
@@ -28,7 +28,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=1.000  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_cosmo b/tests/test_data/integration/control/dscf_nh3_cosmo
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_disp_DFT-D2 b/tests/test_data/integration/control/dscf_nh3_disp_DFT-D2
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_disp_DFT-D3 b/tests/test_data/integration/control/dscf_nh3_disp_DFT-D3
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_disp_DFT-D3_BJ b/tests/test_data/integration/control/dscf_nh3_disp_DFT-D3_BJ
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_ecp_atom b/tests/test_data/integration/control/dscf_nh3_ecp_atom
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_hf b/tests/test_data/integration/control/dscf_nh3_hf
@@ -22,7 +22,6 @@ $scfconv        6
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_ired b/tests/test_data/integration/control/dscf_nh3_ired
@@ -23,7 +23,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_std b/tests/test_data/integration/control/dscf_nh3_std
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/dscf_nh3_usemo b/tests/test_data/integration/control/dscf_nh3_usemo
@@ -22,7 +22,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/jobex_dscf_h2o_sym b/tests/test_data/integration/control/jobex_dscf_h2o_sym
@@ -26,7 +26,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/jobex_dscf_nh3_sym b/tests/test_data/integration/control/jobex_dscf_nh3_sym
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/jobex_riper_graphene b/tests/test_data/integration/control/jobex_riper_graphene
@@ -21,7 +21,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_aoforce_h2o_nosym b/tests/test_data/integration/control/ridft_aoforce_h2o_nosym
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_aoforce_nh3_nosym b/tests/test_data/integration/control/ridft_aoforce_nh3_nosym
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_egrad_statpt_h2o_ex_irrep b/tests/test_data/integration/control/ridft_egrad_statpt_h2o_ex_irrep
@@ -28,7 +28,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_egrad_statpt_nh3_ex_irrep b/tests/test_data/integration/control/ridft_egrad_statpt_nh3_ex_irrep
@@ -26,7 +26,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_escf_h2o_std b/tests/test_data/integration/control/ridft_escf_h2o_std
@@ -27,7 +27,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_escf_nh3_std b/tests/test_data/integration/control/ridft_escf_nh3_std
@@ -25,7 +25,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_h2o_fermi b/tests/test_data/integration/control/ridft_h2o_fermi
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_h2o_marij b/tests/test_data/integration/control/ridft_h2o_marij
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_h2o_rik b/tests/test_data/integration/control/ridft_h2o_rik
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_h2o_std b/tests/test_data/integration/control/ridft_h2o_std
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_nh3_fermi b/tests/test_data/integration/control/ridft_nh3_fermi
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_nh3_marij b/tests/test_data/integration/control/ridft_nh3_marij
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_nh3_rik b/tests/test_data/integration/control/ridft_nh3_rik
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_nh3_std b/tests/test_data/integration/control/ridft_nh3_std
@@ -24,7 +24,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_rdgrad_relax_h2o_sym b/tests/test_data/integration/control/ridft_rdgrad_relax_h2o_sym
@@ -28,7 +28,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis

diff --git a/tests/test_data/integration/control/ridft_rdgrad_relax_nh3_sym b/tests/test_data/integration/control/ridft_rdgrad_relax_nh3_sym
@@ -26,7 +26,6 @@ $scfiterlimit      200
 $thize     0.10000000E-04
 $thime        5
 $scfdamp   start=0.300  step=0.050  min=0.100
-$scfdump
 $scfintunit
  unit=30       size=0        file=twoint
 $scfdiis