diff --git a/.gitignore b/.gitignore index b56ad0a304..c9490da5c1 100644 --- a/.gitignore +++ b/.gitignore @@ -1,2 +1,156 @@ docs/build -.DS_Store \ No newline at end of file +.DS_Store +.vscode +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ +cover/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +.pybuilder/ +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +# For a library or package, you might want to ignore these files since the code is +# intended to run in multiple environments; otherwise, check them in: +# .python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# poetry +# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control. +# This is especially recommended for binary packages to ensure reproducibility, and is more +# commonly ignored for libraries. +# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control +#poetry.lock + +# pdm +# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control. +#pdm.lock +# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it +# in version control. +# https://pdm.fming.dev/#use-with-ide +.pdm.toml + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +# pytype static type analyzer +.pytype/ + +# Cython debug symbols +cython_debug/ diff --git a/.vscode/settings.json b/.vscode/settings.json deleted file mode 100644 index d1ae2711e3..0000000000 --- a/.vscode/settings.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "cSpell.words": [ - "avogadrolibs", - "Cjson" - ] -} \ No newline at end of file diff --git a/python/avogadro/__pycache__/__init__.cpython-310.pyc b/python/avogadro/__pycache__/__init__.cpython-310.pyc deleted file mode 100644 index 31df41019a..0000000000 Binary files a/python/avogadro/__pycache__/__init__.cpython-310.pyc and /dev/null differ diff --git a/python/avogadro/__pycache__/cjson.cpython-310.pyc b/python/avogadro/__pycache__/cjson.cpython-310.pyc deleted file mode 100644 index 05d865b80e..0000000000 Binary files a/python/avogadro/__pycache__/cjson.cpython-310.pyc and /dev/null differ diff --git a/python/avogadro/cjson.py b/python/avogadro/cjson.py index 6880f5f768..49b8d02caf 100644 --- a/python/avogadro/cjson.py +++ b/python/avogadro/cjson.py @@ -1,7 +1,7 @@ import json class Cjson: def __init__(self): - print("cjson configured successfully start your operations") + pass def __open_file(self, filePath): with open(filePath, 'r') as cjsonFile: py_dict_data = json.load(cjsonFile) @@ -9,11 +9,10 @@ def __open_file(self, filePath): def __to_cjson(self, element_coords): cjson_dict = {"element-coordinates" :element_coords} cjsonData = json.dumps(cjson_dict, indent=4) - print(cjsonData) + return (cjsonData) def get_atoms_coords(self,filePath): data = self.__open_file(filePath) coords = data["atoms"]["coords"]["3d"] elements = data["atoms"]["elements"]["number"] element_coords = [(*coords[i*3:(i+1)*3], elements[i]) for i in range(0, int(len(coords) / 3))] - print(type(element_coords)) - self.__to_cjson(element_coords) \ No newline at end of file + return self.__to_cjson(element_coords) \ No newline at end of file