BUCToolkit 1.0b1__tar.gz → 1.0b2__tar.gz

{buctoolkit-1.0b1 → buctoolkit-1.0b2}/BUCToolkit/StandardTemplate.py

@@ -176,7 +176,7 @@ class StandardInput(ABC):
         'batch': '<i8',
         'cell': '<f4',
         'pos': '<f4',
-        'mask': '|i1',
+        'fixed': '|i1',
         'atomic_numbers': '<i4',
         'x_diff': '<f4',
         'velocity': '<f4',

{buctoolkit-1.0b1 → buctoolkit-1.0b2}/BUCToolkit/api/StructureOptimization.py

@@ -193,7 +193,7 @@ class StructureOptimization(_CONFIGS):
         """
         self._dimer_init_direction = directions
 
-    def run(self, model, mode: Literal['minimize', 'ts']):
+    def run(self, model, mode: Literal['minimize', 'ts']='minimize'):
         """
         Run structure optimization algorithms to search local minima or saddle point (TS).
         Parameters:

{buctoolkit-1.0b1 → buctoolkit-1.0b2}/BUCToolkit/cli/main.py

@@ -254,14 +254,14 @@ def load_data(data_type, data_path, data_loader_kwargs):
         },
         'buildin': {
             'BS': bt.load,
-            'OPT': bt.read_opt_structures,
-            'MD': bt.read_md_traj,
+            'OPT': bt.io.read_opt_structures,
+            'MD': bt.io.read_md_traj,
         }
     }
 
     if data_type in DATA_TYPE['external']:
-        data_reader = DATA_TYPE['external'][data_type](data_path)
-        data = data_reader.read(**data_loader_kwargs)
+        data = DATA_TYPE['external'][data_type](data_path)
+        data.read(**data_loader_kwargs)
     elif data_type in DATA_TYPE['buildin']:
         data_reader = DATA_TYPE['buildin'][data_type]
         data = data_reader(data_path, **data_loader_kwargs)

{buctoolkit-1.0b1 → buctoolkit-1.0b2}/BUCToolkit.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: BUCToolkit
-Version: 1.0b1
+Version: 1.0b2
 Summary: Batch-upscaled Catalysis Toolkit (BUCToolkit) is an ai4science software package of computational chemistry, which can apply PyTorch-based deep-learning models (of molecular or crystal potentials) to perform training, predictions, batched structure optimization, batched molecular dynamics with/without constraints, and batched Monte Carlo simulations. Various tools for handling catalyst structure files are also included.
 Home-page: https://github.com/TrinitroCat/BUCToolkit
 Author: Pu Pengxin, Song xin

{buctoolkit-1.0b1 → buctoolkit-1.0b2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: BUCToolkit
-Version: 1.0b1
+Version: 1.0b2
 Summary: Batch-upscaled Catalysis Toolkit (BUCToolkit) is an ai4science software package of computational chemistry, which can apply PyTorch-based deep-learning models (of molecular or crystal potentials) to perform training, predictions, batched structure optimization, batched molecular dynamics with/without constraints, and batched Monte Carlo simulations. Various tools for handling catalyst structure files are also included.
 Home-page: https://github.com/TrinitroCat/BUCToolkit
 Author: Pu Pengxin, Song xin

{buctoolkit-1.0b1 → buctoolkit-1.0b2}/setup.py

@@ -8,7 +8,7 @@ from setuptools import setup, find_packages
 
 setup(
     name='BUCToolkit',
-    version='1.0b1',
+    version='1.0b2',
     #packages=['utils', 'BatchMC', 'BatchMD', 'BatchOptim', 'BatchOptim.TS', 'BatchOptim._utils', 'BatchOptim.minimize',
     #          'BatchGenerate', 'Preprocessing', 'api', 'BatchStructures', 'cli'],
     packages=find_packages(),