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tscode - pypi Package Compare versions

Comparing version
0.4.14
to
0.4.15
+4
-0
CHANGELOG.md

@@ -8,2 +8,6 @@ ## TSCoDe Changelog

## 0.4.15 (March 23, 2024)
- Reinstated the only_refined option at the end of optimization_refining.
- Solved bugfix in operators.
## 0.4.14 (March 23, 2024)

@@ -10,0 +14,0 @@ - renamed python_functions.py to numba_functions.py

Metadata-Version: 2.1
Name: tscode
Version: 0.4.14
Version: 0.4.15
Summary: Computational chemistry general purpose transition state builder and ensemble optimizer

@@ -43,2 +43,6 @@ Home-page: https://www.github.com/ntampellini/tscode

## 0.4.15 (March 23, 2024)
- Reinstated the only_refined option at the end of optimization_refining.
- Solved bugfix in operators.
## 0.4.14 (March 23, 2024)

@@ -45,0 +49,0 @@ - renamed python_functions.py to numba_functions.py

Metadata-Version: 2.1
Name: tscode
Version: 0.4.14
Version: 0.4.15
Summary: Computational chemistry general purpose transition state builder and ensemble optimizer

@@ -43,2 +43,6 @@ Home-page: https://www.github.com/ntampellini/tscode

## 0.4.15 (March 23, 2024)
- Reinstated the only_refined option at the end of optimization_refining.
- Solved bugfix in operators.
## 0.4.14 (March 23, 2024)

@@ -45,0 +49,0 @@ - renamed python_functions.py to numba_functions.py

+1
-1

@@ -26,3 +26,3 @@ # coding=utf-8

__version__ = '0.4.14'
__version__ = '0.4.15'

@@ -29,0 +29,0 @@ if __name__ == '__main__':

@@ -579,3 +579,3 @@ # coding=utf-8

# check the structures again and warn if some look compenetrated
self.check_objects_compenetration()
embedder.check_objects_compenetration()

@@ -582,0 +582,0 @@ return f'{mol.rootname}_mtd_confs.xyz'

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