Bump version to 0.1.0 (#169)

grimme-lab · Sep 18, 2024 · bd962cf · bd962cf
1 parent 29724b7
commit bd962cf
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Showing 7 changed files with 8 additions and 17 deletions.
diff --git a/src/dxtb/__version__.py b/src/dxtb/__version__.py
@@ -22,5 +22,5 @@
 
 __all__ = ["__version__", "__tversion__"]
 
-__version__ = "0.0.1"
+__version__ = "0.1.0"
 """Version of ``dxtb`` in semantic versioning."""
diff --git a/src/dxtb/_src/exlibs/xitorch/_core/editable_module.py b/src/dxtb/_src/exlibs/xitorch/_core/editable_module.py
@@ -314,13 +314,13 @@ def __assert_get_correct_params(self, method, *args, **kwargs):
         clsname = method.__self__.__class__.__name__
 
         # get all tensor parameters in the object
-        all_params, all_names = _get_tensors(self)
+        # all_params, all_names = _get_tensors(self)
 
-        def _get_tensor_name(param):
-            for i in range(len(all_params)):
-                if id(all_params[i]) == id(param):
-                    return all_names[i]
-            return None
+        # def _get_tensor_name(param):
+        #     for i in range(len(all_params)):
+        #         if id(all_params[i]) == id(param):
+        #             return all_names[i]
+        #     return None
 
         # get the parameter tensors used in the operation and the tensors specified by the developer
         oper_names, oper_params = self.__list_operating_params(

diff --git a/src/dxtb/_src/integral/driver/pytorch/impls/md/explicit.py b/src/dxtb/_src/integral/driver/pytorch/impls/md/explicit.py
@@ -1442,7 +1442,6 @@ def de_f(
         f210 = a * e310 - 2 * e110
 
         e302 = xij * e201 + rpi * e202
-        e021 = xij * e010 + rpj * e011
         e311 = xij * e300 + rpj * e301 + 2 * e302
 
         e410 = rpi * e310 + e311
@@ -1567,10 +1566,6 @@ def de_f(
         e301 = xij * e200 + rpi * e201 + 2 * e202
         e310 = rpj * e300 + e301
 
-        e202 = xij * e101
-        e301 = xij * e200 + rpi * e201 + 2 * e202
-        # e310 = rpj * e300 + e301
-
         e021 = xij * e010 + rpj * e011
         e030 = rpj * e020 + e021
         e202 = xij * e101

diff --git a/src/dxtb/_src/utils/misc.py b/src/dxtb/_src/utils/misc.py
@@ -29,7 +29,7 @@
 
 import torch
 
-from dxtb._src.typing import TYPE_CHECKING, Any, Tensor, TypeGuard, TypeVar
+from dxtb._src.typing import TYPE_CHECKING, Any, Tensor, TypeGuard
 
 if TYPE_CHECKING:
     from dxtb._src.exlibs import libcint

diff --git a/test/test_a_memory_leak/test_higher_deriv.py b/test/test_a_memory_leak/test_higher_deriv.py
@@ -67,7 +67,6 @@ def fcn():
         del ihelp
         del rep
         del cache
-        del energy
 
     # run garbage collector to avoid leaks across other tests
     garbage_collect()

diff --git a/test/test_a_memory_leak/test_repulsion.py b/test/test_a_memory_leak/test_repulsion.py
@@ -91,7 +91,6 @@ def fcn():
         del ihelp
         del rep
         del cache
-        del energy
         del arep
         del zeff
         del kexp

diff --git a/test/test_a_memory_leak/test_scf.py b/test/test_a_memory_leak/test_scf.py
@@ -72,7 +72,6 @@ def fcn():
         del charges
         del calc
         del result
-        del energy
 
     # run garbage collector to avoid leaks across other tests
     garbage_collect()
@@ -156,7 +155,6 @@ def fcn():
         del charges
         del calc
         del result
-        del energy
 
     # run garbage collector to avoid leaks across other tests
     garbage_collect()