firecode 1.1.0__tar.gz → 1.1.2__tar.gz

{firecode-1.1.0 → firecode-1.1.2}/CHANGELOG.md

@@ -4,6 +4,16 @@
 <!-- - ... mep_relax> BETA
 - ... IMAGES kw, also implement it for neb>-->
 
+## FIRECODE 1.1.2 🔥 (April 29 2025)
+- Added CRESTLEVEL keyword to specify CREST theory level (i.e. "CRESTLEVEL=GFN2").
+- Updated aimnet2 bindings to only useunderscore in the module name calls and not hyphens.
+- Fixed bug with the default value for the attribute "charge".
+
+## FIRECODE 1.1.1 🔥 (January 2025)
+- Added pretty error traceback with rich.
+<!-- SMARTS Constraint class -->
+
+
 ## FIRECODE 1.1.0 🔥 (December 24 2024)
 - Implemented planar angle and dihedral constraints in ensemble optimization (only intra-file, but also available in embedding runs). These are propagated to xtb, ASE-mediated calculators and PyTorch models, as well as to operators like mtd> (CREST). These constraints can be specified in new input lines that start with a blank space under the reference molecule line, with the syntax "i1 i2 i3 \[i4\] target(float)" (i.e. "0 1 2 3 90.0" for dihedrals or "0 1 2 0.0" for planar angles). For now, these constraints are enforced at every step (as capital letter constraints, but not associated to any letter).
 - Improved comments parsing: possible to comment in any input line (with "#", following a Pyhton-style syntax).

{firecode-1.1.0/firecode.egg-info → firecode-1.1.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: firecode
-Version: 1.1.0
+Version: 1.1.2
 Summary: Computational chemistry general purpose ensemble optimizer and transition state builder
 Home-page: https://www.github.com/ntampellini/firecode
 Author: Nicolò Tampellini
@@ -30,6 +30,7 @@ Requires-Dist: llvmlite==0.41.1
 Requires-Dist: importlib-metadata==7.0.1
 Requires-Dist: psutil==5.9.6
 Requires-Dist: setuptools==75.3.0
+Requires-Dist: rich
 
 ## FIRECODE: Filtering Refiner and Embedder for Conformationally Dense Ensembles.
 Ensemble optimizer. Systematic generation of multimolecular arrangements for mono/bi/trimolecular transition states. Numerous utilities for conformational exploration, selection, pruning and constrained ensemble optimization.
@@ -40,6 +41,16 @@ Ensemble optimizer. Systematic generation of multimolecular arrangements for mon
 <!-- - ... mep_relax> BETA
 - ... IMAGES kw, also implement it for neb>-->
 
+## FIRECODE 1.1.2 🔥 (April 29 2025)
+- Added CRESTLEVEL keyword to specify CREST theory level (i.e. "CRESTLEVEL=GFN2").
+- Updated aimnet2 bindings to only useunderscore in the module name calls and not hyphens.
+- Fixed bug with the default value for the attribute "charge".
+
+## FIRECODE 1.1.1 🔥 (January 2025)
+- Added pretty error traceback with rich.
+<!-- SMARTS Constraint class -->
+
+
 ## FIRECODE 1.1.0 🔥 (December 24 2024)
 - Implemented planar angle and dihedral constraints in ensemble optimization (only intra-file, but also available in embedding runs). These are propagated to xtb, ASE-mediated calculators and PyTorch models, as well as to operators like mtd> (CREST). These constraints can be specified in new input lines that start with a blank space under the reference molecule line, with the syntax "i1 i2 i3 \[i4\] target(float)" (i.e. "0 1 2 3 90.0" for dihedrals or "0 1 2 0.0" for planar angles). For now, these constraints are enforced at every step (as capital letter constraints, but not associated to any letter).
 - Improved comments parsing: possible to comment in any input line (with "#", following a Pyhton-style syntax).

{firecode-1.1.0 → firecode-1.1.2}/docs/conf.py

@@ -12,7 +12,6 @@
 #
 import os
 import sys
-from firecode.__main__ import __version__
 
 # sys.path.insert(0, os.path.abspath('.'))
 sys.path.insert(0, os.path.join(os.path.abspath('..'), 'firecode'))
@@ -26,7 +25,7 @@ author = 'Nicolò Tampellini'
 
 # The full version, including alpha/beta/rc tags
 
-release = __version__
+release = '1.1.0'
 # release='latest'
 
 # -- General configuration ---------------------------------------------------

{firecode-1.1.0 → firecode-1.1.2}/firecode/__main__.py

@@ -22,8 +22,10 @@ Nicolo' Tampellini - nicolo.tampellini@yale.edu
 import argparse
 import os
 import sys
+from rich.traceback import install
+install(show_locals=True)
 
-__version__ = '1.1.0'
+__version__ = '1.1.2'
 
 if __name__ == '__main__':