diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..6a48063 --- /dev/null +++ b/.gitignore @@ -0,0 +1,132 @@ +# Byte-compiled / optimized / DLL files +**/__pycache__/ +__pycache__/ +*.py[cod] +*$py.class +.github + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# Lightning /research +test_tube_exp/ +tests/tests_tt_dir/ +tests/save_dir +default/ +data/ +test_tube_logs/ +test_tube_data/ +datasets/ +model_weights/ +tests/save_dir +tests/tests_tt_dir/ +processed/ +raw/ + +# 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/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +.hypothesis/ +.pytest_cache/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# pyenv +.python-version + +# celery beat schedule file +celerybeat-schedule + +# 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/ + +# IDEs +.idea +.vscode + +# seed project +lightning_logs/ +MNIST +.DS_Store +**/nohup +*.out \ No newline at end of file diff --git a/models/flow_module.py b/models/flow_module.py index 615cf34..addf418 100644 --- a/models/flow_module.py +++ b/models/flow_module.py @@ -460,7 +460,6 @@ class FlowModule(LightningModule): diffuse_mask = torch.ones(1, sample_length, device=device) - self.prot_df = pd.DataFrame(columns=['prot_path','length']) for i in range(num_batch): sample_dir = sample_dirs[i] @@ -478,11 +477,6 @@ class FlowModule(LightningModule): trans_1=trans_1, rotmats_1=rotmats_1, diffuse_mask=diffuse_mask ) - append = pd.DataFrame([[prot_traj_dir, sample_length]], columns=self.prot_df.columns) - if not os.path.exists(os.path.join(self.inference_dir, 'prot_df.csv')): - append.to_csv(os.path.join(self.inference_dir, 'prot_df.csv'), index=False) - else: - append.to_csv(os.path.join(self.inference_dir, 'prot_df.csv'), mode='a', header=False, index=False) finish_sample_time = time.time()