From 94813cce0f931a3f73e3475cb3a76a6ea2de1e09 Mon Sep 17 00:00:00 2001
From: Florian Solbach <florian.solbach@rwth-aachen.de>
Date: Tue, 7 May 2024 16:49:37 +0000
Subject: [PATCH] Fix bug
---
CITATION.cff | 2 +-
codemeta.json | 4 ++--
pyproject.toml | 2 +-
somesy.toml | 8 +-------
src/chemtrayzer/ui/cli.py | 15 ---------------
5 files changed, 5 insertions(+), 26 deletions(-)
diff --git a/CITATION.cff b/CITATION.cff
index aab17b5..57901ec 100644
--- a/CITATION.cff
+++ b/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
diff --git a/codemeta.json b/codemeta.json
index e445964..fe49cc6 100644
--- a/codemeta.json
+++ b/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",
@@ -78,4 +78,4 @@
"email": "chemtrayzer@ltt.rwth-aachen.de"
}
]
-}
+}
\ No newline at end of file
diff --git a/pyproject.toml b/pyproject.toml
index 83c28aa..d46508c 100644
--- a/pyproject.toml
+++ b/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"
diff --git a/somesy.toml b/somesy.toml
index 972f85d..67c82bc 100644
--- a/somesy.toml
+++ b/somesy.toml
@@ -1,7 +1,7 @@
[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
diff --git a/src/chemtrayzer/ui/cli.py b/src/chemtrayzer/ui/cli.py
index cdad86e..078c8df 100644
--- a/src/chemtrayzer/ui/cli.py
+++ b/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
--
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