quant-met 0.1.0__py3-none-any.whl → 0.1.1__py3-none-any.whl

quant_met/cli/q_loop.py

@@ -40,22 +40,24 @@ def q_loop(parameters: Parameters) -> None:
         delta_vs_temp, critical_temperatures, fit_fig = routines.search_crit_temp(
             hamiltonian=hamiltonian,
             kgrid=k_grid_obj,
-            hubbard_int_orbital_basis=np.array(parameters.control.hubbard_int_orbital_basis),
-            epsilon=parameters.control.conv_treshold,
-            max_iter=parameters.control.max_iter,
+            hubbard_int_orbital_basis=np.array(parameters.control.crit_temp.hubbard_int_orbital_basis),
+            epsilon=parameters.control.crit_temp.conv_treshold,
+            max_iter=parameters.control.crit_temp.max_iter,
             n_temp_points=20,
         )
         logger.info("Search for T_C completed successfully.")
         logger.info("Obtained T_Cs: %s", critical_temperatures)
 
         fit_fig.savefig(
-            result_path / f"{parameters.control.prefix}_critical_temperatures_fit.pdf",
+            result_path / f"{parameters.control.crit_temp.prefix}_critical_temperatures_fit.pdf",
             bbox_inches="tight",
         )
 
         result_file_crit_temp = (
-            result_path / f"{parameters.control.prefix}_critical_temperatures.hdf5"
+            result_path / f"{parameters.control.crit_temp.prefix}_critical_temperatures.hdf5"
         )
+        if result_file_crit_temp.exists():
+            result_file_crit_temp.exists()
         delta_vs_temp.to_hdf(result_file_crit_temp, key="delta_vs_temp")
         with h5py.File(result_file_crit_temp, mode="a") as file:
             for orbital, crit_temp_orbital in enumerate(critical_temperatures):
@@ -82,7 +84,9 @@ def q_loop(parameters: Parameters) -> None:
     )
 
     result_file_q = result_path / f"{parameters.control.prefix}_q.hdf5"
-    result_file_q.unlink()
+
+    if result_file_q.exists():
+        result_file_q.unlink()
     for key, df in delta_vs_q.items():
         df.to_hdf(result_file_q, key=f"temp_{float(key):.6f}")
         with h5py.File(result_file_q, "a") as f:

{quant_met-0.1.0.dist-info → quant_met-0.1.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.1.0
+Version: 0.1.1
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tjarksievers@icloud.com>
 License-File: LICENSE.txt

{quant_met-0.1.0.dist-info → quant_met-0.1.1.dist-info}/RECORD

@@ -9,7 +9,7 @@ quant_met/cli/__init__.py,sha256=11q_R4KoAKZy2EOuUgnAn4GxbS9yyTA6nSjKpDl-UjI,175
 quant_met/cli/crit_temp.py,sha256=l4jPXY07z75FD7xgACrj_C2B3t3xX-yQeWlcnkEGIAA,2179
 quant_met/cli/main.py,sha256=DNgXguBfVpp-pddmN-RKePeO1R2Dsr_b97BKei1MMG0,2074
 quant_met/cli/q_analysis.py,sha256=H-3o-of_xEv3c1uUqtREGKroY-pk8Yu7RWXmLxi0xpU,1986
-quant_met/cli/q_loop.py,sha256=6T01sS65pzqOwLx5gymC-6kbEa3XJjGerujfkB4D1cQ,3524
+quant_met/cli/q_loop.py,sha256=WIwGAqP00zzePPtU3lrN0M4A4OP9miHbiT32omTVW0c,3696
 quant_met/cli/scf.py,sha256=jpFoIpC0ghf48lK7SfNeTXXADEtyCzv6kzyMvdcBF1Y,3283
 quant_met/parameters/__init__.py,sha256=d1XBoH8siW0fNRz5I8tpI2-JQfiSjadFBcmQANV97Zk,448
 quant_met/parameters/control.py,sha256=ZxtAf35Gnb2LwooazcFrdb1d2b_sipGHIUtF5bZwTIg,1384
@@ -21,8 +21,8 @@ quant_met/routines/analyse_q_data.py,sha256=8q32GBB2ftYgdjWJ1_EpvcNJO9_Fn1kfKSaW
 quant_met/routines/loop_over_q.py,sha256=3yYhCf_Xo7ziT5Pj4HmLDvvq8crbb7-MdJOjmyluYao,4460
 quant_met/routines/search_crit_temp.py,sha256=phK2pJTibj8sgtxOghEJkurbG4xt2LRq23MTdfwygAE,9598
 quant_met/routines/self_consistency.py,sha256=nb-gRzyEd24kc6ZU2O53ov07Zg3pN6wSz-9jjo68RCM,3071
-quant_met-0.1.0.dist-info/METADATA,sha256=Eos9y8wuLVX9JdvRwf5QXAnD8XDgL22NpRd9MCSwDXo,1837
-quant_met-0.1.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-quant_met-0.1.0.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
-quant_met-0.1.0.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
-quant_met-0.1.0.dist-info/RECORD,,
+quant_met-0.1.1.dist-info/METADATA,sha256=1b9db_Mgxi_W8tmD0yY4La_6y1MfvBoe7EvJaYPWxtA,1837
+quant_met-0.1.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+quant_met-0.1.1.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
+quant_met-0.1.1.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
+quant_met-0.1.1.dist-info/RECORD,,