Fix bug

CITATION.cff

@@ -3,7 +3,7 @@ message: If you use this software, please cite it using these metadata.
 type: software
 title: ChemTraYzer
 abstract: Reaction models from molecular dynamics simulations.
-version: 3.0.0b1
+version: 3.0.0b2
 keywords:
 - molecular dynamics
 - reaction mechanism

codemeta.json

@@ -46,7 +46,7 @@
   ],
   "name": "ChemTraYzer",
   "description": "Reaction models from molecular dynamics simulations.",
-  "version": "3.0.0b1",
+  "version": "3.0.0b2",
   "keywords": [
     "molecular dynamics",
     "reaction mechanism",

pyproject.toml

@@ -28,7 +28,7 @@ classifiers = [
 ###############################################################################
 name = "ChemTraYzer"
 description = "Reaction models from molecular dynamics simulations."
-version = "3.0.0b1"
+version = "3.0.0b2"
 keywords = ["molecular dynamics", "reaction mechanism", "chemistry", "reaction mechanism generation", "quantum mechanics", "automated workflows", "reaction network", "reaction kinetics"]
 [[project.maintainers]]
 name = "The ChemTraYzer Authors"

somesy.toml

 
 [project]
 name = "ChemTraYzer"
-version = "3.0.0b1"
+version = "3.0.0b2"
 description = "Reaction models from molecular dynamics simulations."
 keywords = ["molecular dynamics", "reaction mechanism", "chemistry", "reaction mechanism generation", "quantum mechanics", "automated workflows", "reaction network", "reaction kinetics"]
 # TODO: get permalink for homepage
@@ -25,7 +25,6 @@ maintainer = true
 [[project.people]]
 given-names = "Ilias"
 family-names = "Chair"
-email = "ilias@example.org"
 author = true
 
 # [[project.people]]
@@ -41,14 +40,12 @@ author = true
 [[project.people]]
 given-names = "Wassja"
 family-names = "Kopp"
-email = "wassja.kopp@example.org"
 orcid = "https://orcid.org/0000-0001-8147-3464"
 author = true
 
 [[project.people]]
 given-names = "Kai"
 family-names = "Leonhard"
-email = "kai.leonhard@example.org"
 author = true
 orcid = "https://orcid.org/0000-0001-6231-6957"
 # contribution = """\
@@ -64,14 +61,12 @@ orcid = "https://orcid.org/0000-0001-6231-6957"
 [[project.people]]
 given-names = "Felix"
 family-names = "Schmalz"
-email = "felix.schmalz@example.org"
 orcid = "https://orcid.org/0000-0001-9032-628X"
 author = true
 
 [[project.people]]
 given-names = "Florian"
 family-names = "Solbach"
-email = "florian.solbach@example.org"
 orcid = "https://orcid.org/0000-0003-1923-3747"
 author = true      # is a full author of the project (i.e. in citation.cff)
 # contribution = """maintenance, """
@@ -79,7 +74,6 @@ author = true      # is a full author of the project (i.e. in citation.cff)
 [[project.people]]
 given-names = "Maxim"
 family-names = "Papusha"
-email = "maxim.papusha@example.org"
 orcid = "https://orcid.org/0009-0000-8580-4777"
 author = true
 

src/chemtrayzer/ui/cli.py

@@ -10,11 +10,6 @@ from argparse import ArgumentParser, Namespace
 import sys
 
 from chemtrayzer.engine.cmdtools import CommandLineInterface
-<<<<<<< HEAD
-from chemtrayzer.engine.testing import BatchCLI
-from chemtrayzer.reaction_sampling.reaction_sampling_investigation import AnalyzeTrajCLI, RunMDCLI
-
-=======
 from chemtrayzer.reaction_sampling.reaction_sampling_investigation import AnalyzeTrajCLI, RunMDCLI
 
 # to enable the test command, we need to ensure that pytest is installed
@@ -26,8 +21,6 @@ else:
     _pytest = True
     from chemtrayzer.engine.testing import BatchCLI
 
->>>>>>> release-3.0.0b0
-
 class Command(ABC):
     '''Abstract base class for commands that can be called with the
     chemtrayzer command'''
@@ -76,22 +69,14 @@ def hello_world(args: Namespace):
 # Each subcommand has its own parser, function and name. The name and function
 # have to be registered here while the parser will be created automatically.
 _COMMANDS = {
-<<<<<<< HEAD
-    'test': BatchCLI,
-=======
->>>>>>> release-3.0.0b0
     'analyze': AnalyzeTrajCLI,
     'runmd': RunMDCLI,
     'hello': hello_world,
 }
 
-<<<<<<< HEAD
-=======
 if _pytest:
     _COMMANDS['test'] = BatchCLI
 
->>>>>>> release-3.0.0b0
-
 def main():
     '''main function that is called with the chemtrayzer command'''
     # set up basic parser