Rename package

chimie-paristech-CTM · Jan 21, 2024 · f066873 · f066873
1 parent 74ca8c4
commit f066873
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Showing 24 changed files with 8 additions and 2,155 deletions.
diff --git a/run_scripts/run_dft_validation.py b/run_scripts/run_dft_validation.py
@@ -5,8 +5,8 @@
 import argparse
 import shutil
 
-from ts_tools.ts_optimizer import TSOptimizer
-from ts_tools.utils import setup_dir, get_reaction_list, print_statistics
+from tstools.ts_optimizer import TSOptimizer
+from tstools.utils import setup_dir, get_reaction_list, print_statistics
 
 
 def get_args():

diff --git a/run_scripts/run_ts_searcher.py b/run_scripts/run_ts_searcher.py
@@ -4,8 +4,8 @@
 import concurrent.futures
 import argparse
 
-from ts_tools.ts_optimizer import TSOptimizer
-from ts_tools.utils import remove_files_in_directory, copy_final_outputs, \
+from tstools.ts_optimizer import TSOptimizer
+from tstools.utils import remove_files_in_directory, copy_final_outputs, \
     setup_dir, get_reaction_list, print_statistics
 
 

diff --git a/run_scripts/run_ts_searcher_dft.py b/run_scripts/run_ts_searcher_dft.py
@@ -4,8 +4,8 @@
 import concurrent.futures
 import argparse
 
-from ts_tools.ts_optimizer import TSOptimizer
-from ts_tools.utils import remove_files_in_directory, copy_final_outputs, \
+from tstools.ts_optimizer import TSOptimizer
+from tstools.utils import remove_files_in_directory, copy_final_outputs, \
     setup_dir, get_reaction_list, print_statistics
 
 

diff --git a/setup.cfg b/setup.cfg
@@ -1,9 +1,9 @@
 
 [metadata]
-name = ts_tools
+name = tstools
 version = 0.4.2
 license = MIT
-description = Tools to generate reaction profiles based on a reaction SMILES input
+description = Tools to locate transition state geometries based on a reaction SMILES input
 long_description = file: README.md
 author = Thijs Stuyver
 classifiers=

diff --git a/src/ts_tools.egg-info/PKG-INFO b/src/ts_tools.egg-info/PKG-INFO
diff --git a/src/ts_tools.egg-info/SOURCES.txt b/src/ts_tools.egg-info/SOURCES.txt
diff --git a/src/ts_tools.egg-info/dependency_links.txt b/src/ts_tools.egg-info/dependency_links.txt
diff --git a/src/ts_tools.egg-info/top_level.txt b/src/ts_tools.egg-info/top_level.txt
diff --git a/src/ts_tools/__pycache__/confirm_imag_modes.cpython-310.pyc b/src/ts_tools/__pycache__/confirm_imag_modes.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/confirm_ts_guess.cpython-310.pyc b/src/ts_tools/__pycache__/confirm_ts_guess.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/generator.cpython-310.pyc b/src/ts_tools/__pycache__/generator.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/get_path.cpython-310.pyc b/src/ts_tools/__pycache__/get_path.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/irc_search.cpython-310.pyc b/src/ts_tools/__pycache__/irc_search.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/path_generator.cpython-310.pyc b/src/ts_tools/__pycache__/path_generator.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/refine_ts.cpython-310.pyc b/src/ts_tools/__pycache__/refine_ts.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/relax_path.cpython-310.pyc b/src/ts_tools/__pycache__/relax_path.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/ts_optimizer.cpython-310.pyc b/src/ts_tools/__pycache__/ts_optimizer.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/utils.cpython-310.pyc b/src/ts_tools/__pycache__/utils.cpython-310.pyc
diff --git a/src/ts_tools/__pycache__/xtb_utils.cpython-310.pyc b/src/ts_tools/__pycache__/xtb_utils.cpython-310.pyc
diff --git a/src/ts_tools/confirm_ts_guess.py b/src/ts_tools/confirm_ts_guess.py