attempt to induce timeout in mpi restart by undoing inconsistent step size fix

Author: bernstei

pymatnext/ns.py

@@ -209,7 +209,7 @@ def init_configs(self, params_configs, configs_file=None, extra=False):
                     raise RuntimeError(f"Got too many configs (expected {self.n_configs_global}) from new config generator {new_configs_generator}")
 
                 # Check that all step sizes are the same. Maybe instead we should just copy from first?
-                assert new_config.step_size == first_config.step_size, f"Mismatched step size for config {config_i} {new_config.step_size} != 0 {first_config.step_size}" #NB
+                #NB assert new_config.step_size == first_config.step_size, f"Mismatched step size for config {config_i} {new_config.step_size} != 0 {first_config.step_size}"
 
                 target_rank = config_i // self.max_n_configs_local
                 if target_rank == self.comm.rank:
@@ -383,8 +383,8 @@ def step_size_tune(self, n_configs=1, min_accept_rate=0.25, max_accept_rate=0.5,
             for ns_config in self.local_configs:
                 ns_config.step_size = new_step_size
             # make sure that config used as buffer also has correct step_size
-            if self.extra_config: #NB
-                self.extra_config.step_size = new_step_size #NB
+            #NB if self.extra_config:
+                #NB self.extra_config.step_size = new_step_size
 
             # if self.comm.rank == 0:
                 # print("step_size_tune done", list(zip(done, accept_freq, step_size)))

tests/test_sample.py

@@ -46,6 +46,7 @@ def test_Morse_ASE_mpi(mpi_tmp_path, monkeypatch):
     do_Morse_ASE(mpi_tmp_path, monkeypatch, using_mpi=True)
 
 @pytest.mark.mpi
+# github CI working test takes ~90 s
 @pytest.mark.timeout(120, method="thread")
 def test_Morse_ASE_restart_mpi(mpi_tmp_path, monkeypatch):
     import time