update for latest jax and pandas version

sail-sg · Apr 29, 2024 · e0b846d · e0b846d
1 parent a2cac4d
commit e0b846d
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/d4ft/logger.py b/d4ft/logger.py
@@ -51,7 +51,7 @@ def log_step(self, metrics: NamedTuple, t: int, thresh: float) -> None:
   def get_segment_summary(self) -> pd.DataFrame:
     segment_df = self.data_df[self.last_t:]
     self.last_t = self.data_df.index[-1]
-    logging.info(f"Iter: {self.last_t}\n{segment_df.mean()}")
+    logging.info(f"Iter: {self.last_t}\n{segment_df.iloc[-1]}")
     return segment_df
 
   def log_summary(self) -> None:

diff --git a/d4ft/solver/sgd.py b/d4ft/solver/sgd.py
@@ -29,7 +29,7 @@
 
 def scipy_opt(
   solver_cfg: GDConfig, H: Hamiltonian, params: hk.Params,
-  key: jax.random.KeyArray
+  key: jax.Array
 ) -> float:
   energy_fn_jit = jax.jit(lambda mo_coeff: H.energy_fn(mo_coeff, key)[0])
   import jaxopt
@@ -40,7 +40,7 @@ def scipy_opt(
 
 def sgd(
   solver_cfg: GDConfig, H: Hamiltonian, params: hk.Params,
-  key: jax.random.KeyArray
+  key: jax.Array
 ) -> Tuple[RunLogger, Trajectory]:
 
   @jax.jit

diff --git a/main.py b/main.py
@@ -16,12 +16,12 @@
 import string
 from pathlib import Path
 from typing import Any
+import jax
 
 import matplotlib.pyplot as plt
 import pandas as pd
 import shortuuid
 from absl import app, flags, logging
-from jax.config import config
 from ml_collections.config_flags import config_flags
 
 from d4ft.config import D4FTConfig
@@ -60,8 +60,8 @@ def get_rxn_energy(rxn: str, benchmark: str, df: pd.DataFrame) -> float:
 
 
 def main(_: Any) -> None:
-  config.update("jax_enable_x64", FLAGS.use_f64)
-  config.update("jax_debug_nans", FLAGS.debug_nans)
+  jax.config.update("jax_enable_x64", FLAGS.use_f64)
+  jax.config.update("jax_debug_nans", FLAGS.debug_nans)
 
   cfg: D4FTConfig = FLAGS.config
   print(cfg)