Merge pull request #5 from Quantum-Accelerators/hanaol/mp-dataloader

Fixed the sample_map.py script and some syntax issue.

Author: hanaol

src/electrai/data/MP/map/map_sample.json.gz

@@ -0,0 +1,6 @@
+import json, gzip
+
+sample_map = {"GGA": ["mp-2355719", "mp-1933176", "mp-2507978", "mp-2255579", "mp-1800415", "mp-1923722", "mp-2452291", "mp-1790998", "mp-2632472", "mp-1802556"]}
+
+with gzip.open("map_sample.json.gz", "wt") as f:
+    json.dump(sample_map, f)

src/electrai/data/MP/map/script.py

@@ -58,7 +58,7 @@ def read_data(self, data_dir): # will later change it to input directory
         return charge.flatten(), gridsize 
 
     def data_split(self):
-        mapping = loadfn(f)
+        mapping = loadfn(self.map_dir)
         data_list, label_list = [], []
         gs_data_list, gs_label_list = [], []
 

src/electrai/dataloader/chgcar_read.py

@@ -2,7 +2,7 @@
 dataset_name: "chgcar_data"
 data_dir: ./data/MP/chgcars
 label_dir: ./data/MP/chgcars
-map_dir: ./data/MP/chgcars/map_sample.json.gz
+map_dir: ./data/MP/map/map_sample.json.gz
 rho_type: chgcar
 functional: GGA
 normalize_data: True

src/electrai/examples/config.yaml

@@ -32,9 +32,9 @@
 assert 2**cfg.n_upscale_layers == cfg.downsample_data / cfg.downsample_label
 
 
--------------------------------
-Dataset / DataLoader
--------------------------------
+# -------------------------------
+# Dataset / DataLoader
+# -------------------------------
 train_sets, test_sets = get_dataset(cfg)
 
 train_data = RhoData(*train_sets,
@@ -53,10 +53,6 @@
 # -------------------------------
 # Model / Optimizer / Scheduler
 # -------------------------------
-torch.cuda.empty_cache()
-print(cfg.device)
-print(torch.cuda.memory_allocated(cfg.device)/1e9, "GB allocated")
-print(torch.cuda.memory_reserved(cfg.device)/1e9, "GB reserved")
 model = GeneratorResNet(
     n_residual_blocks=int(cfg.n_residual_blocks),
     n_upscale_layers=int(cfg.n_upscale_layers),