add example .env

Author: jsmith13

.env

@@ -0,0 +1,17 @@
+### An example .env file. Please configure the paths for your local machine.
+## For model training and inference, please set the learning-related paths.
+## For MOF simulations, please set the MOF-related software paths.
+
+# learning-ralated paths
+export PROJECT_ROOT="/home/example_user/mofdiff_project"
+export DATASET_DIR="/data/mofdiff/mof_data"
+export LOG_DIR="/data/mofdiff/mof_models"
+export HYDRA_JOBS="/data/mofdiff/mof_models"
+export WANDB_DIR="/data/mofdiff/mof_models"
+
+# MOF-related software paths
+export RASPA_PATH="/anaconda/envs/mofdiff/lib/python3.8/site-packages/RASPA2"
+export RASPA_SIM_PATH="/anaconda/envs/mofdiff/bin/simulate"
+export ZEO_PATH="/usr/local/bin/zeo++-0.3/network"
+export EGULP_PATH="/usr/local/bin/egulp/src/egulp"
+export EGULP_PARAMETER_PATH="/usr/local/bin/egulp/data"