Merge pull request #280 from bessagroup/pr/1.5.4

Pr/1.5.4

Author: mpvanderschelling

Diff for: VERSION

@@ -1 +1 @@
-1.5.3
+1.5.4

Diff for: docs/source/conf.py

@@ -27,8 +27,8 @@
 project = 'f3dasm'
 author = 'Martin van der Schelling'
 copyright = '2024, Martin van der Schelling'
-version = '1.5.3'
-release = '1.5.3'
+version = '1.5.4'
+release = '1.5.4'
 
 
 # -- General configuration ----------------------------------------------------

Diff for: src/f3dasm/__version__.py

@@ -1 +1 @@
-__version__: str = "1.5.3"
+__version__: str = "1.5.4"

Diff for: src/f3dasm/_src/design/domain.py

@@ -411,15 +411,19 @@ def add(self, name: str,
                 f"Unknown type {type}!"
                 f"Possible types are: 'float', 'int', 'category', 'constant'.")
 
-    def add_output(self, name: str, to_disk: bool, exist_ok=False):
+    def add_output(self, name: str, to_disk: bool = False,
+                   exist_ok: bool = False):
         """Add a new output parameter to the domain.
 
         Parameters
         ----------
         name : str
             Name of the output parameter.
         to_disk : bool
-            Whether to store the output parameter on disk.
+            Whether to store the output parameter on disk, by default False.
+        exist_ok: bool
+            Whether to raise an error if the output parameter already exists,
+            by default False.
 
         Example
         -------

Diff for: src/f3dasm/_src/experimentdata/_data.py

@@ -108,7 +108,12 @@ def __add__(self, other: _Data | Dict[str, Any]) -> _Data:
             [self.data, other_data_copy]), columns=self.columns)
 
     def __eq__(self, __o: _Data) -> bool:
-        return self.data.equals(__o.data)
+        try:
+            pd.testing.assert_frame_equal(self.data, __o.data)
+        except AssertionError:
+            return False
+
+        return True
 
     def _repr_html_(self) -> str:
         return self.to_dataframe()._repr_html_()

Diff for: src/f3dasm/_src/experimentdata/experimentdata.py

@@ -489,7 +489,7 @@ def get_input_data(self,
         if parameter_names is None:
             return ExperimentData(input_data=self._input_data,
                                   jobs=self._jobs,
-                                  domain=self.domain,
+                                  domain=self.domain.select(self.domain.names),
                                   project_dir=self.project_dir)
         else:
             return ExperimentData(input_data=self._input_data.select_columns(

Diff for: src/f3dasm/_src/experimentdata/experimentsample.py

@@ -377,7 +377,8 @@ def _experimentsample_factory(
         The converted experiment sample.
     """
     if isinstance(experiment_sample, np.ndarray):
-        return ExperimentSample.from_numpy(experiment_sample, domain)
+        return ExperimentSample.from_numpy(input_array=experiment_sample,
+                                           domain=domain)
 
     elif isinstance(experiment_sample, dict):
         return ExperimentSample(dict_input=experiment_sample,

Diff for: src/f3dasm/_src/hydra_utils.py

@@ -24,7 +24,8 @@
 
 
 def update_config_with_experiment_sample(
-        config: OmegaConf, experiment_sample: ExperimentSample) -> OmegaConf:
+        config: OmegaConf, experiment_sample: ExperimentSample,
+        force_add: bool = False) -> OmegaConf:
     """
     Update the config with the values from the experiment sample
 
@@ -34,6 +35,10 @@ def update_config_with_experiment_sample(
         The configuration to update
     experiment_sample : ExperimentSample
         The experiment sample to update the configuration with
+    force_add : bool, optional
+        If True, the function will add keys that are not present in the
+        configuration. If False, the function will ignore keys that are not
+        present in the configuration. Default is False.
 
     Returns
     -------
@@ -55,7 +60,7 @@ def update_config_with_experiment_sample(
     cfg = deepcopy(config)
     for key, value in experiment_sample.to_dict().items():
         try:
-            OmegaConf.update(cfg, key, value)
+            OmegaConf.update(cfg, key, value, force_add=force_add)
         except AttributeError:
             continue
 

Diff for: src/f3dasm/_src/optimization/adapters/scipy_implementations.py

@@ -65,6 +65,9 @@ def fun(x):
 
         self.options['maxiter'] = iterations
 
+        if not hasattr(data_generator, 'dfdx'):
+            data_generator.dfdx = None
+
         minimize(
             fun=fun,
             method=self.method,

Diff for: studies/fragile_becomes_supercompressible/config.yaml

@@ -1,5 +1,5 @@
 defaults:
-  - 7d_domain
+  - 3d_domain
   - override hydra/job_logging: custom
 
 experimentdata:
@@ -26,10 +26,10 @@ imperfection:
       high: 1.0
 
 scripts:
-  lin_buckle_pre: /home/martin/Documents/GitHub/F3DASM/studies/fragile_becomes_supercompressible/scripts/supercompressible_lin_buckle.py
-  lin_buckle_post:  /home/martin/Documents/GitHub/F3DASM/studies/fragile_becomes_supercompressible/scripts/supercompressible_lin_buckle_pp.py
-  riks_pre: /home/martin/Documents/GitHub/F3DASM/studies/fragile_becomes_supercompressible/scripts/supercompressible_riks.py
-  riks_post: /home/martin/Documents/GitHub/F3DASM/studies/fragile_becomes_supercompressible/scripts/supercompressible_riks_pp.py
+  lin_buckle_pre: ${hydra:runtime.cwd}/scripts/supercompressible_lin_buckle.py
+  lin_buckle_post:  ${hydra:runtime.cwd}/scripts/supercompressible_lin_buckle_pp.py
+  riks_pre: ${hydra:runtime.cwd}/scripts/supercompressible_riks.py
+  riks_post: ${hydra:runtime.cwd}/scripts/supercompressible_riks_pp.py
 
 
 log_level: 20