diff --git a/CAT/data_handling/validation_schemas.py b/CAT/data_handling/validation_schemas.py index 15ce3a3b..5e6f0c08 100644 --- a/CAT/data_handling/validation_schemas.py +++ b/CAT/data_handling/validation_schemas.py @@ -775,6 +775,9 @@ def _get_crsjob() -> type: ), Optional_("xyn_pre_opt", default=True): bool, + + Optional_("qd_opt", default=False): bool, + }) #: Schema for validating the ``['optional']['qd']['optimize']`` block. diff --git a/CAT/workflows/workflow_yaml.yaml b/CAT/workflows/workflow_yaml.yaml index 0102f280..adf02f74 100644 --- a/CAT/workflows/workflow_yaml.yaml +++ b/CAT/workflows/workflow_yaml.yaml @@ -108,6 +108,7 @@ bde: job2: [optional, qd, dissociate, job2] s2: [optional, qd, dissociate, s2] xyn_pre_opt: [optional, qd, dissociate, xyn_pre_opt] + qd_opt: [optional, qd, dissociate, qd_opt] core_atom: [optional, qd, dissociate, core_atom] lig_count: [optional, qd, dissociate, lig_count] diff --git a/CHANGELOG.rst b/CHANGELOG.rst index ec219fca..46983411 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -8,7 +8,8 @@ This project adheres to `Semantic Versioning `_. 0.10.4 ****** -* *placeholder*. +* Added the ``qd.dissociate.qd_opt`` keyword. +* Fix thermochemical properties not properly being set to ``nan`` for crashed jobs. 0.10.3 diff --git a/docs/5_bde.rst b/docs/5_bde.rst index 9e3c646d..20bf14ba 100755 --- a/docs/5_bde.rst +++ b/docs/5_bde.rst @@ -214,6 +214,15 @@ Arguments are marked as ``"vertice"``, the ones with ``8`` neighbours are marked as ``"edge"`` and the ones with ``10`` neighbours as ``"face"``. + + .. attribute:: optional.qd.dissociate.qd_opt + + :Parameter: * **Type** - :class:`bool` + * **Default value** – ``False`` + + Whether to optimize the quantum dot and |XYn| -dissociated quantum dot. + + | Arguments - Job Customization diff --git a/tests/test_schemas.py b/tests/test_schemas.py index 2394e756..7b2c78dc 100644 --- a/tests/test_schemas.py +++ b/tests/test_schemas.py @@ -390,6 +390,7 @@ def test_bde_schema() -> None: 'keep_files': True, 'xyn_pre_opt': True, + 'qd_opt': False, 'job1': AMSJob, 's1': _bde_s1_default, 'job2': None,