tscode
Advanced tools
+4
-0
@@ -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 |
+5
-1
| 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 |
@@ -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' |
Sorry, the diff of this file is too big to display
Alert delta unavailable
Currently unable to show alert delta for PyPI packages.
1372642
0.06%18940
0.03%