added slurm job id print

README.md

@@ -13,13 +13,9 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/
 ### Developing
 
 - Use ReadThe Docs [addons](https://docs.readthedocs.io/en/stable/addons.html)
-- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
-- Check if exchange field has scalar part
 - Add more tests!!
-- logging
 - orbital indexing must be checked and bad values should raise an error
 - check on the validity of magnetic entities input
-- log `$SLURM_JOB_ID` with `os.environ`
 
 ## Building wheel
 

src/grogupy/grogu.py

@@ -115,7 +115,6 @@ def parse_command_line() -> dict:
         type=int,
         help="Parameter tuning the distribution on the contour",
     )
-
     parser.add_argument(
         "--parallel-green",
         dest="parallel_solver_for_Gk",
@@ -219,6 +218,10 @@ def main(simulation_parameters: dict, magnetic_entities: list, pairs: list) -> N
     # reformat Hamiltonian and Overlap matrix for manipulations
     hh, ss = build_hh_ss(dh)
 
+    # copy arrays for tests
+    if rank == root_node:
+        hh_test, ss_test = hh.copy(), ss.copy()
+
     # symmetrizing Hamiltonian and Overlap matrix to make them hermitian
     for i in range(dh.lattice.sc_off.shape[0]):
         j = dh.lattice.sc_index(-dh.lattice.sc_off[i])
@@ -227,6 +230,19 @@ def main(simulation_parameters: dict, magnetic_entities: list, pairs: list) -> N
         s1, s1d = ss[i], ss[j]
         ss[i], ss[j] = (s1 + s1d.T.conj()) / 2, (s1d + s1.T.conj()) / 2
 
+    # test symmetrization
+    if rank == root_node:
+        diff_hh = abs(hh - hh_test).max()
+        diff_ss = abs(ss - ss_test).max()
+        if diff_hh > 1e-12:
+            warnings.warn(
+                f"Hamiltonian changed after symmetrization. Largest change is {diff_hh}"
+            )
+        if diff_ss > 1e-12:
+            warnings.warn(
+                f"Overlap matrix changed after symmetrization. Largest change is {diff_hh}"
+            )
+
     # identifying TRS and TRB parts of the Hamiltonian
     TAUY: np.array = np.kron(np.eye(NO), TAU_Y)
     hTR: np.array = np.array(
@@ -537,5 +553,6 @@ if __name__ == "__main__":
     simulation_parameters = process_input_args(
         DEFAULT_ARGUMENTS, fdf_arguments, command_line_arguments, ACCEPTED_INPUTS
     )
-    print(simulation_parameters)
+
+    # run grogupy
     main(simulation_parameters, magnetic_entities, pairs)

src/grogupy/io.py

@@ -21,6 +21,7 @@
 """Docstring in io.
 """
 
+from os import environ
 from pickle import dump, load
 from typing import Final
 
@@ -251,6 +252,10 @@ def print_job_description(simulation_parameters: dict) -> None:
     print(
         "================================================================================================================================================================"
     )
+    try:
+        print(f"SLURM job ID: {environ['SLURM_JOB_ID']}")
+    except:
+        print("SLURM job ID not found.")
     print("Input file: ")
     print(simulation_parameters["infile"])
     print("Output file: ")
@@ -308,6 +313,10 @@ def print_parameters(simulation_parameters: dict) -> None:
     print(
         "================================================================================================================================================================"
     )
+    try:
+        print(f"SLURM job ID: {environ['SLURM_JOB_ID']}")
+    except:
+        print("SLURM job ID not found.")
     print("Input file: ")
     print(simulation_parameters["infile"])
     print("Output file: ")