Updated tests

SPARC-X · Aug 19, 2024 · 8357b18 · 8357b18
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diff --git a/ChangeLog b/ChangeLog
@@ -7,7 +7,7 @@
 August 19, 2024
 Name: Shashikant Kumar
 Changes: (doc/, tests/, cyclix/mlff, highT/mlff)
-1. Renamed the cyclix_test, mlff_tests, xc_test, highT_tests folder names to _cyclix, _mlff, _xc, _highT
+1. Renamed the cyclix_test, mlff_tests, xc_test, highT_tests folder names to cyclix, mlff, xc, highT
 2. Renamed the Manual for cyclix, highT and mlff and also updated the citations within the manuals
 3. Fixed some python version related bugs in SPARC_testing_script.py
 

diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py
diff --git a/...spin/high_accuracy/FeCl2_cyclix_spin.inpt → ...spin/high_accuracy/FeCl2_cyclix_spin.inpt b/...spin/high_accuracy/FeCl2_cyclix_spin.inpt → ...spin/high_accuracy/FeCl2_cyclix_spin.inpt
diff --git a/..._spin/high_accuracy/FeCl2_cyclix_spin.ion → ..._spin/high_accuracy/FeCl2_cyclix_spin.ion b/..._spin/high_accuracy/FeCl2_cyclix_spin.ion → ..._spin/high_accuracy/FeCl2_cyclix_spin.ion
diff --git a/...in/high_accuracy/FeCl2_cyclix_spin.refout → ...in/high_accuracy/FeCl2_cyclix_spin.refout b/...in/high_accuracy/FeCl2_cyclix_spin.refout → ...in/high_accuracy/FeCl2_cyclix_spin.refout
diff --git a/...high_accuracy/FeCl2_cyclix_spin.refstatic → ...high_accuracy/FeCl2_cyclix_spin.refstatic b/...high_accuracy/FeCl2_cyclix_spin.refstatic → ...high_accuracy/FeCl2_cyclix_spin.refstatic
diff --git a/...clix_spin/standard/FeCl2_cyclix_spin.inpt → ...clix_spin/standard/FeCl2_cyclix_spin.inpt b/...clix_spin/standard/FeCl2_cyclix_spin.inpt → ...clix_spin/standard/FeCl2_cyclix_spin.inpt
diff --git a/...yclix_spin/standard/FeCl2_cyclix_spin.ion → ...yclix_spin/standard/FeCl2_cyclix_spin.ion b/...yclix_spin/standard/FeCl2_cyclix_spin.ion → ...yclix_spin/standard/FeCl2_cyclix_spin.ion
diff --git a/...ix_spin/standard/FeCl2_cyclix_spin.refout → ...ix_spin/standard/FeCl2_cyclix_spin.refout b/...ix_spin/standard/FeCl2_cyclix_spin.refout → ...ix_spin/standard/FeCl2_cyclix_spin.refout
diff --git a/...spin/standard/FeCl2_cyclix_spin.refstatic → ...spin/standard/FeCl2_cyclix_spin.refstatic b/...spin/standard/FeCl2_cyclix_spin.refstatic → ...spin/standard/FeCl2_cyclix_spin.refstatic
diff --git a/...e2_cyclix/high_accuracy/HfSe2_cyclix.inpt → ...e2_cyclix/high_accuracy/HfSe2_cyclix.inpt b/...e2_cyclix/high_accuracy/HfSe2_cyclix.inpt → ...e2_cyclix/high_accuracy/HfSe2_cyclix.inpt
diff --git a/...Se2_cyclix/high_accuracy/HfSe2_cyclix.ion → ...Se2_cyclix/high_accuracy/HfSe2_cyclix.ion b/...Se2_cyclix/high_accuracy/HfSe2_cyclix.ion → ...Se2_cyclix/high_accuracy/HfSe2_cyclix.ion
diff --git a/..._cyclix/high_accuracy/HfSe2_cyclix.refout → ..._cyclix/high_accuracy/HfSe2_cyclix.refout b/..._cyclix/high_accuracy/HfSe2_cyclix.refout → ..._cyclix/high_accuracy/HfSe2_cyclix.refout
diff --git a/...clix/high_accuracy/HfSe2_cyclix.refstatic → ...clix/high_accuracy/HfSe2_cyclix.refstatic b/...clix/high_accuracy/HfSe2_cyclix.refstatic → ...clix/high_accuracy/HfSe2_cyclix.refstatic
diff --git a/...x/HfSe2_cyclix/standard/HfSe2_cyclix.inpt → ...x/HfSe2_cyclix/standard/HfSe2_cyclix.inpt b/...x/HfSe2_cyclix/standard/HfSe2_cyclix.inpt → ...x/HfSe2_cyclix/standard/HfSe2_cyclix.inpt
diff --git a/...ix/HfSe2_cyclix/standard/HfSe2_cyclix.ion → ...ix/HfSe2_cyclix/standard/HfSe2_cyclix.ion b/...ix/HfSe2_cyclix/standard/HfSe2_cyclix.ion → ...ix/HfSe2_cyclix/standard/HfSe2_cyclix.ion
diff --git a/...HfSe2_cyclix/standard/HfSe2_cyclix.refout → ...HfSe2_cyclix/standard/HfSe2_cyclix.refout b/...HfSe2_cyclix/standard/HfSe2_cyclix.refout → ...HfSe2_cyclix/standard/HfSe2_cyclix.refout
diff --git a/...e2_cyclix/standard/HfSe2_cyclix.refstatic → ...e2_cyclix/standard/HfSe2_cyclix.refstatic b/...e2_cyclix/standard/HfSe2_cyclix.refstatic → ...e2_cyclix/standard/HfSe2_cyclix.refstatic
diff --git a/tests/_cyclix/MoS2_cyclix_SOC/Mo_fr.psp8 → tests/cyclix/MoS2_cyclix_SOC/Mo_fr.psp8 b/tests/_cyclix/MoS2_cyclix_SOC/Mo_fr.psp8 → tests/cyclix/MoS2_cyclix_SOC/Mo_fr.psp8
diff --git a/tests/_cyclix/MoS2_cyclix_SOC/S_fr.psp8 → tests/cyclix/MoS2_cyclix_SOC/S_fr.psp8 b/tests/_cyclix/MoS2_cyclix_SOC/S_fr.psp8 → tests/cyclix/MoS2_cyclix_SOC/S_fr.psp8
diff --git a/...ix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt → ...ix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt b/...ix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt → ...ix_SOC/high_accuracy/MoS2_cyclix_SOC.inpt
diff --git a/...lix_SOC/high_accuracy/MoS2_cyclix_SOC.ion → ...lix_SOC/high_accuracy/MoS2_cyclix_SOC.ion b/...lix_SOC/high_accuracy/MoS2_cyclix_SOC.ion → ...lix_SOC/high_accuracy/MoS2_cyclix_SOC.ion
diff --git a/..._SOC/high_accuracy/MoS2_cyclix_SOC.refout → ..._SOC/high_accuracy/MoS2_cyclix_SOC.refout b/..._SOC/high_accuracy/MoS2_cyclix_SOC.refout → ..._SOC/high_accuracy/MoS2_cyclix_SOC.refout
diff --git a/...C/high_accuracy/MoS2_cyclix_SOC.refstatic → ...C/high_accuracy/MoS2_cyclix_SOC.refstatic b/...C/high_accuracy/MoS2_cyclix_SOC.refstatic → ...C/high_accuracy/MoS2_cyclix_SOC.refstatic
diff --git a/..._cyclix_SOC/standard/MoS2_cyclix_SOC.inpt → ..._cyclix_SOC/standard/MoS2_cyclix_SOC.inpt b/..._cyclix_SOC/standard/MoS2_cyclix_SOC.inpt → ..._cyclix_SOC/standard/MoS2_cyclix_SOC.inpt
diff --git a/...2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion → ...2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion b/...2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion → ...2_cyclix_SOC/standard/MoS2_cyclix_SOC.ion
diff --git a/...yclix_SOC/standard/MoS2_cyclix_SOC.refout → ...yclix_SOC/standard/MoS2_cyclix_SOC.refout b/...yclix_SOC/standard/MoS2_cyclix_SOC.refout → ...yclix_SOC/standard/MoS2_cyclix_SOC.refout
diff --git a/...ix_SOC/standard/MoS2_cyclix_SOC.refstatic → ...ix_SOC/standard/MoS2_cyclix_SOC.refstatic b/...ix_SOC/standard/MoS2_cyclix_SOC.refstatic → ...ix_SOC/standard/MoS2_cyclix_SOC.refstatic
diff --git a/...spin/high_accuracy/NiCl2_cyclix_spin.inpt → ...spin/high_accuracy/NiCl2_cyclix_spin.inpt b/...spin/high_accuracy/NiCl2_cyclix_spin.inpt → ...spin/high_accuracy/NiCl2_cyclix_spin.inpt
diff --git a/..._spin/high_accuracy/NiCl2_cyclix_spin.ion → ..._spin/high_accuracy/NiCl2_cyclix_spin.ion b/..._spin/high_accuracy/NiCl2_cyclix_spin.ion → ..._spin/high_accuracy/NiCl2_cyclix_spin.ion
diff --git a/...in/high_accuracy/NiCl2_cyclix_spin.refout → ...in/high_accuracy/NiCl2_cyclix_spin.refout b/...in/high_accuracy/NiCl2_cyclix_spin.refout → ...in/high_accuracy/NiCl2_cyclix_spin.refout
diff --git a/...high_accuracy/NiCl2_cyclix_spin.refstatic → ...high_accuracy/NiCl2_cyclix_spin.refstatic b/...high_accuracy/NiCl2_cyclix_spin.refstatic → ...high_accuracy/NiCl2_cyclix_spin.refstatic
diff --git a/...clix_spin/standard/NiCl2_cyclix_spin.inpt → ...clix_spin/standard/NiCl2_cyclix_spin.inpt b/...clix_spin/standard/NiCl2_cyclix_spin.inpt → ...clix_spin/standard/NiCl2_cyclix_spin.inpt
diff --git a/...yclix_spin/standard/NiCl2_cyclix_spin.ion → ...yclix_spin/standard/NiCl2_cyclix_spin.ion b/...yclix_spin/standard/NiCl2_cyclix_spin.ion → ...yclix_spin/standard/NiCl2_cyclix_spin.ion
diff --git a/...ix_spin/standard/NiCl2_cyclix_spin.refout → ...ix_spin/standard/NiCl2_cyclix_spin.refout b/...ix_spin/standard/NiCl2_cyclix_spin.refout → ...ix_spin/standard/NiCl2_cyclix_spin.refout
diff --git a/...spin/standard/NiCl2_cyclix_spin.refstatic → ...spin/standard/NiCl2_cyclix_spin.refstatic b/...spin/standard/NiCl2_cyclix_spin.refstatic → ...spin/standard/NiCl2_cyclix_spin.refstatic
diff --git a/tests/_cyclix/WS2_cyclix_SOC/S_fr.psp8 → tests/cyclix/WS2_cyclix_SOC/S_fr.psp8 b/tests/_cyclix/WS2_cyclix_SOC/S_fr.psp8 → tests/cyclix/WS2_cyclix_SOC/S_fr.psp8
diff --git a/tests/_cyclix/WS2_cyclix_SOC/W_fr.psp8 → tests/cyclix/WS2_cyclix_SOC/W_fr.psp8 b/tests/_cyclix/WS2_cyclix_SOC/W_fr.psp8 → tests/cyclix/WS2_cyclix_SOC/W_fr.psp8
diff --git a/...lix_SOC/high_accuracy/WS2_cyclix_SOC.inpt → ...lix_SOC/high_accuracy/WS2_cyclix_SOC.inpt b/...lix_SOC/high_accuracy/WS2_cyclix_SOC.inpt → ...lix_SOC/high_accuracy/WS2_cyclix_SOC.inpt
diff --git a/...clix_SOC/high_accuracy/WS2_cyclix_SOC.ion → ...clix_SOC/high_accuracy/WS2_cyclix_SOC.ion b/...clix_SOC/high_accuracy/WS2_cyclix_SOC.ion → ...clix_SOC/high_accuracy/WS2_cyclix_SOC.ion
diff --git a/...x_SOC/high_accuracy/WS2_cyclix_SOC.refout → ...x_SOC/high_accuracy/WS2_cyclix_SOC.refout b/...x_SOC/high_accuracy/WS2_cyclix_SOC.refout → ...x_SOC/high_accuracy/WS2_cyclix_SOC.refout
diff --git a/...OC/high_accuracy/WS2_cyclix_SOC.refstatic → ...OC/high_accuracy/WS2_cyclix_SOC.refstatic b/...OC/high_accuracy/WS2_cyclix_SOC.refstatic → ...OC/high_accuracy/WS2_cyclix_SOC.refstatic
diff --git a/...2_cyclix_SOC/standard/WS2_cyclix_SOC.inpt → ...2_cyclix_SOC/standard/WS2_cyclix_SOC.inpt b/...2_cyclix_SOC/standard/WS2_cyclix_SOC.inpt → ...2_cyclix_SOC/standard/WS2_cyclix_SOC.inpt
diff --git a/...S2_cyclix_SOC/standard/WS2_cyclix_SOC.ion → ...S2_cyclix_SOC/standard/WS2_cyclix_SOC.ion b/...S2_cyclix_SOC/standard/WS2_cyclix_SOC.ion → ...S2_cyclix_SOC/standard/WS2_cyclix_SOC.ion
diff --git a/...cyclix_SOC/standard/WS2_cyclix_SOC.refout → ...cyclix_SOC/standard/WS2_cyclix_SOC.refout b/...cyclix_SOC/standard/WS2_cyclix_SOC.refout → ...cyclix_SOC/standard/WS2_cyclix_SOC.refout
diff --git a/...lix_SOC/standard/WS2_cyclix_SOC.refstatic → ...lix_SOC/standard/WS2_cyclix_SOC.refstatic b/...lix_SOC/standard/WS2_cyclix_SOC.refstatic → ...lix_SOC/standard/WS2_cyclix_SOC.refstatic
diff --git a/...Se2_cyclix/high_accuracy/WSe2_cyclix.inpt → ...Se2_cyclix/high_accuracy/WSe2_cyclix.inpt b/...Se2_cyclix/high_accuracy/WSe2_cyclix.inpt → ...Se2_cyclix/high_accuracy/WSe2_cyclix.inpt
diff --git a/...WSe2_cyclix/high_accuracy/WSe2_cyclix.ion → ...WSe2_cyclix/high_accuracy/WSe2_cyclix.ion b/...WSe2_cyclix/high_accuracy/WSe2_cyclix.ion → ...WSe2_cyclix/high_accuracy/WSe2_cyclix.ion
diff --git a/...2_cyclix/high_accuracy/WSe2_cyclix.refout → ...2_cyclix/high_accuracy/WSe2_cyclix.refout b/...2_cyclix/high_accuracy/WSe2_cyclix.refout → ...2_cyclix/high_accuracy/WSe2_cyclix.refout
diff --git a/...yclix/high_accuracy/WSe2_cyclix.refstatic → ...yclix/high_accuracy/WSe2_cyclix.refstatic b/...yclix/high_accuracy/WSe2_cyclix.refstatic → ...yclix/high_accuracy/WSe2_cyclix.refstatic
diff --git a/...lix/WSe2_cyclix/standard/WSe2_cyclix.inpt → ...lix/WSe2_cyclix/standard/WSe2_cyclix.inpt b/...lix/WSe2_cyclix/standard/WSe2_cyclix.inpt → ...lix/WSe2_cyclix/standard/WSe2_cyclix.inpt
diff --git a/...clix/WSe2_cyclix/standard/WSe2_cyclix.ion → ...clix/WSe2_cyclix/standard/WSe2_cyclix.ion b/...clix/WSe2_cyclix/standard/WSe2_cyclix.ion → ...clix/WSe2_cyclix/standard/WSe2_cyclix.ion
diff --git a/...x/WSe2_cyclix/standard/WSe2_cyclix.refout → ...x/WSe2_cyclix/standard/WSe2_cyclix.refout b/...x/WSe2_cyclix/standard/WSe2_cyclix.refout → ...x/WSe2_cyclix/standard/WSe2_cyclix.refout
diff --git a/...Se2_cyclix/standard/WSe2_cyclix.refstatic → ...Se2_cyclix/standard/WSe2_cyclix.refstatic b/...Se2_cyclix/standard/WSe2_cyclix.refstatic → ...Se2_cyclix/standard/WSe2_cyclix.refstatic
diff --git a/...ighT/highT_Al/high_accuracy/highT_Al.inpt → ...ighT/highT_Al/high_accuracy/highT_Al.inpt b/...ighT/highT_Al/high_accuracy/highT_Al.inpt → ...ighT/highT_Al/high_accuracy/highT_Al.inpt
diff --git a/...highT/highT_Al/high_accuracy/highT_Al.ion → ...highT/highT_Al/high_accuracy/highT_Al.ion b/...highT/highT_Al/high_accuracy/highT_Al.ion → ...highT/highT_Al/high_accuracy/highT_Al.ion
diff --git a/...hT/highT_Al/high_accuracy/highT_Al.refout → ...hT/highT_Al/high_accuracy/highT_Al.refout b/...hT/highT_Al/high_accuracy/highT_Al.refout → ...hT/highT_Al/high_accuracy/highT_Al.refout
diff --git a/...highT_Al/high_accuracy/highT_Al.refstatic → ...highT_Al/high_accuracy/highT_Al.refstatic b/...highT_Al/high_accuracy/highT_Al.refstatic → ...highT_Al/high_accuracy/highT_Al.refstatic
diff --git a/tests/_highT/highT_Al/standard/highT_Al.inpt → tests/highT/highT_Al/standard/highT_Al.inpt b/tests/_highT/highT_Al/standard/highT_Al.inpt → tests/highT/highT_Al/standard/highT_Al.inpt
diff --git a/tests/_highT/highT_Al/standard/highT_Al.ion → tests/highT/highT_Al/standard/highT_Al.ion b/tests/_highT/highT_Al/standard/highT_Al.ion → tests/highT/highT_Al/standard/highT_Al.ion
diff --git a/.../_highT/highT_Al/standard/highT_Al.refout → ...s/highT/highT_Al/standard/highT_Al.refout b/.../_highT/highT_Al/standard/highT_Al.refout → ...s/highT/highT_Al/standard/highT_Al.refout
diff --git a/...ighT/highT_Al/standard/highT_Al.refstatic → ...ighT/highT_Al/standard/highT_Al.refstatic b/...ighT/highT_Al/standard/highT_Al.refstatic → ...ighT/highT_Al/standard/highT_Al.refstatic
diff --git a/...hT_B4C_MD/high_accuracy/highT_B4C_MD.inpt → ...hT_B4C_MD/high_accuracy/highT_B4C_MD.inpt b/...hT_B4C_MD/high_accuracy/highT_B4C_MD.inpt → ...hT_B4C_MD/high_accuracy/highT_B4C_MD.inpt
diff --git a/...ghT_B4C_MD/high_accuracy/highT_B4C_MD.ion → ...ghT_B4C_MD/high_accuracy/highT_B4C_MD.ion b/...ghT_B4C_MD/high_accuracy/highT_B4C_MD.ion → ...ghT_B4C_MD/high_accuracy/highT_B4C_MD.ion
diff --git a/...B4C_MD/high_accuracy/highT_B4C_MD.refaimd → ...B4C_MD/high_accuracy/highT_B4C_MD.refaimd b/...B4C_MD/high_accuracy/highT_B4C_MD.refaimd → ...B4C_MD/high_accuracy/highT_B4C_MD.refaimd
diff --git a/..._B4C_MD/high_accuracy/highT_B4C_MD.refout → ..._B4C_MD/high_accuracy/highT_B4C_MD.refout b/..._B4C_MD/high_accuracy/highT_B4C_MD.refout → ..._B4C_MD/high_accuracy/highT_B4C_MD.refout
diff --git a/tests/_highT/highT_B4C_MD/high_accuracy/log → tests/highT/highT_B4C_MD/high_accuracy/log b/tests/_highT/highT_B4C_MD/high_accuracy/log → tests/highT/highT_B4C_MD/high_accuracy/log
diff --git a/...ighT/highT_B4C_MD/high_accuracy/refoutput → ...ighT/highT_B4C_MD/high_accuracy/refoutput b/...ighT/highT_B4C_MD/high_accuracy/refoutput → ...ighT/highT_B4C_MD/high_accuracy/refoutput
diff --git a/...hT/highT_B4C_MD/high_accuracy/test.sbatch → ...hT/highT_B4C_MD/high_accuracy/test.sbatch b/...hT/highT_B4C_MD/high_accuracy/test.sbatch → ...hT/highT_B4C_MD/high_accuracy/test.sbatch
diff --git a/...T/highT_B4C_MD/standard/highT_B4C_MD.inpt → ...T/highT_B4C_MD/standard/highT_B4C_MD.inpt b/...T/highT_B4C_MD/standard/highT_B4C_MD.inpt → ...T/highT_B4C_MD/standard/highT_B4C_MD.inpt
diff --git a/...hT/highT_B4C_MD/standard/highT_B4C_MD.ion → ...hT/highT_B4C_MD/standard/highT_B4C_MD.ion b/...hT/highT_B4C_MD/standard/highT_B4C_MD.ion → ...hT/highT_B4C_MD/standard/highT_B4C_MD.ion
diff --git a/...ighT_B4C_MD/standard/highT_B4C_MD.refaimd → ...ighT_B4C_MD/standard/highT_B4C_MD.refaimd b/...ighT_B4C_MD/standard/highT_B4C_MD.refaimd → ...ighT_B4C_MD/standard/highT_B4C_MD.refaimd
diff --git a/...highT_B4C_MD/standard/highT_B4C_MD.refout → ...highT_B4C_MD/standard/highT_B4C_MD.refout b/...highT_B4C_MD/standard/highT_B4C_MD.refout → ...highT_B4C_MD/standard/highT_B4C_MD.refout
diff --git a/tests/_highT/highT_B4C_MD/standard/log → tests/highT/highT_B4C_MD/standard/log b/tests/_highT/highT_B4C_MD/standard/log → tests/highT/highT_B4C_MD/standard/log
diff --git a/tests/_highT/highT_B4C_MD/standard/refoutput → tests/highT/highT_B4C_MD/standard/refoutput b/tests/_highT/highT_B4C_MD/standard/refoutput → tests/highT/highT_B4C_MD/standard/refoutput
diff --git a/.../_highT/highT_B4C_MD/standard/test.sbatch → ...s/highT/highT_B4C_MD/standard/test.sbatch b/.../_highT/highT_B4C_MD/standard/test.sbatch → ...s/highT/highT_B4C_MD/standard/test.sbatch
diff --git a/...ighT/highT_BN/high_accuracy/highT_BN.inpt → ...ighT/highT_BN/high_accuracy/highT_BN.inpt b/...ighT/highT_BN/high_accuracy/highT_BN.inpt → ...ighT/highT_BN/high_accuracy/highT_BN.inpt
diff --git a/...highT/highT_BN/high_accuracy/highT_BN.ion → ...highT/highT_BN/high_accuracy/highT_BN.ion b/...highT/highT_BN/high_accuracy/highT_BN.ion → ...highT/highT_BN/high_accuracy/highT_BN.ion
diff --git a/...hT/highT_BN/high_accuracy/highT_BN.refout → ...hT/highT_BN/high_accuracy/highT_BN.refout b/...hT/highT_BN/high_accuracy/highT_BN.refout → ...hT/highT_BN/high_accuracy/highT_BN.refout
diff --git a/...highT_BN/high_accuracy/highT_BN.refstatic → ...highT_BN/high_accuracy/highT_BN.refstatic b/...highT_BN/high_accuracy/highT_BN.refstatic → ...highT_BN/high_accuracy/highT_BN.refstatic
diff --git a/tests/_highT/highT_BN/high_accuracy/log → tests/highT/highT_BN/high_accuracy/log b/tests/_highT/highT_BN/high_accuracy/log → tests/highT/highT_BN/high_accuracy/log
diff --git a/...s/_highT/highT_BN/high_accuracy/refoutput → tests/highT/highT_BN/high_accuracy/refoutput b/...s/_highT/highT_BN/high_accuracy/refoutput → tests/highT/highT_BN/high_accuracy/refoutput
diff --git a/..._highT/highT_BN/high_accuracy/test.sbatch → .../highT/highT_BN/high_accuracy/test.sbatch b/..._highT/highT_BN/high_accuracy/test.sbatch → .../highT/highT_BN/high_accuracy/test.sbatch
diff --git a/tests/_highT/highT_BN/standard/highT_BN.inpt → tests/highT/highT_BN/standard/highT_BN.inpt b/tests/_highT/highT_BN/standard/highT_BN.inpt → tests/highT/highT_BN/standard/highT_BN.inpt
diff --git a/tests/_highT/highT_BN/standard/highT_BN.ion → tests/highT/highT_BN/standard/highT_BN.ion b/tests/_highT/highT_BN/standard/highT_BN.ion → tests/highT/highT_BN/standard/highT_BN.ion
diff --git a/.../_highT/highT_BN/standard/highT_BN.refout → ...s/highT/highT_BN/standard/highT_BN.refout b/.../_highT/highT_BN/standard/highT_BN.refout → ...s/highT/highT_BN/standard/highT_BN.refout
diff --git a/...ighT/highT_BN/standard/highT_BN.refstatic → ...ighT/highT_BN/standard/highT_BN.refstatic b/...ighT/highT_BN/standard/highT_BN.refstatic → ...ighT/highT_BN/standard/highT_BN.refstatic
diff --git a/tests/_highT/highT_BN/standard/log → tests/highT/highT_BN/standard/log b/tests/_highT/highT_BN/standard/log → tests/highT/highT_BN/standard/log
diff --git a/tests/_highT/highT_BN/standard/refoutput → tests/highT/highT_BN/standard/refoutput b/tests/_highT/highT_BN/standard/refoutput → tests/highT/highT_BN/standard/refoutput
diff --git a/tests/_highT/highT_BN/standard/test.sbatch → tests/highT/highT_BN/standard/test.sbatch b/tests/_highT/highT_BN/standard/test.sbatch → tests/highT/highT_BN/standard/test.sbatch
diff --git a/..._highT/highT_H/high_accuracy/highT_H.inpt → .../highT/highT_H/high_accuracy/highT_H.inpt b/..._highT/highT_H/high_accuracy/highT_H.inpt → .../highT/highT_H/high_accuracy/highT_H.inpt
diff --git a/.../_highT/highT_H/high_accuracy/highT_H.ion → ...s/highT/highT_H/high_accuracy/highT_H.ion b/.../_highT/highT_H/high_accuracy/highT_H.ion → ...s/highT/highT_H/high_accuracy/highT_H.ion
diff --git a/...ighT/highT_H/high_accuracy/highT_H.refout → ...ighT/highT_H/high_accuracy/highT_H.refout b/...ighT/highT_H/high_accuracy/highT_H.refout → ...ighT/highT_H/high_accuracy/highT_H.refout
diff --git a/...T/highT_H/high_accuracy/highT_H.refstatic → ...T/highT_H/high_accuracy/highT_H.refstatic b/...T/highT_H/high_accuracy/highT_H.refstatic → ...T/highT_H/high_accuracy/highT_H.refstatic
diff --git a/tests/_highT/highT_H/standard/highT_H.inpt → tests/highT/highT_H/standard/highT_H.inpt b/tests/_highT/highT_H/standard/highT_H.inpt → tests/highT/highT_H/standard/highT_H.inpt
diff --git a/tests/_highT/highT_H/standard/highT_H.ion → tests/highT/highT_H/standard/highT_H.ion b/tests/_highT/highT_H/standard/highT_H.ion → tests/highT/highT_H/standard/highT_H.ion
diff --git a/tests/_highT/highT_H/standard/highT_H.refout → tests/highT/highT_H/standard/highT_H.refout b/tests/_highT/highT_H/standard/highT_H.refout → tests/highT/highT_H/standard/highT_H.refout
diff --git a/..._highT/highT_H/standard/highT_H.refstatic → .../highT/highT_H/standard/highT_H.refstatic b/..._highT/highT_H/standard/highT_H.refstatic → .../highT/highT_H/standard/highT_H.refstatic
diff --git a/.../high_accuracy/highT_MgSiO3_valgrind.inpt → .../high_accuracy/highT_MgSiO3_valgrind.inpt b/.../high_accuracy/highT_MgSiO3_valgrind.inpt → .../high_accuracy/highT_MgSiO3_valgrind.inpt
diff --git a/...d/high_accuracy/highT_MgSiO3_valgrind.ion → ...d/high_accuracy/highT_MgSiO3_valgrind.ion b/...d/high_accuracy/highT_MgSiO3_valgrind.ion → ...d/high_accuracy/highT_MgSiO3_valgrind.ion
diff --git a/...igh_accuracy/highT_MgSiO3_valgrind.refout → ...igh_accuracy/highT_MgSiO3_valgrind.refout b/...igh_accuracy/highT_MgSiO3_valgrind.refout → ...igh_accuracy/highT_MgSiO3_valgrind.refout
diff --git a/..._accuracy/highT_MgSiO3_valgrind.refstatic → ..._accuracy/highT_MgSiO3_valgrind.refstatic b/..._accuracy/highT_MgSiO3_valgrind.refstatic → ..._accuracy/highT_MgSiO3_valgrind.refstatic
diff --git a/...grind/standard/highT_MgSiO3_valgrind.inpt → ...grind/standard/highT_MgSiO3_valgrind.inpt b/...grind/standard/highT_MgSiO3_valgrind.inpt → ...grind/standard/highT_MgSiO3_valgrind.inpt
diff --git a/...lgrind/standard/highT_MgSiO3_valgrind.ion → ...lgrind/standard/highT_MgSiO3_valgrind.ion b/...lgrind/standard/highT_MgSiO3_valgrind.ion → ...lgrind/standard/highT_MgSiO3_valgrind.ion
diff --git a/...ind/standard/highT_MgSiO3_valgrind.refout → ...ind/standard/highT_MgSiO3_valgrind.refout b/...ind/standard/highT_MgSiO3_valgrind.refout → ...ind/standard/highT_MgSiO3_valgrind.refout
diff --git a/.../standard/highT_MgSiO3_valgrind.refstatic → .../standard/highT_MgSiO3_valgrind.refstatic b/.../standard/highT_MgSiO3_valgrind.refstatic → .../standard/highT_MgSiO3_valgrind.refstatic
diff --git a/...ighT/highT_O8/high_accuracy/highT_O8.inpt → ...ighT/highT_O8/high_accuracy/highT_O8.inpt b/...ighT/highT_O8/high_accuracy/highT_O8.inpt → ...ighT/highT_O8/high_accuracy/highT_O8.inpt
diff --git a/...highT/highT_O8/high_accuracy/highT_O8.ion → ...highT/highT_O8/high_accuracy/highT_O8.ion b/...highT/highT_O8/high_accuracy/highT_O8.ion → ...highT/highT_O8/high_accuracy/highT_O8.ion
diff --git a/...hT/highT_O8/high_accuracy/highT_O8.refout → ...hT/highT_O8/high_accuracy/highT_O8.refout b/...hT/highT_O8/high_accuracy/highT_O8.refout → ...hT/highT_O8/high_accuracy/highT_O8.refout
diff --git a/...highT_O8/high_accuracy/highT_O8.refstatic → ...highT_O8/high_accuracy/highT_O8.refstatic b/...highT_O8/high_accuracy/highT_O8.refstatic → ...highT_O8/high_accuracy/highT_O8.refstatic
diff --git a/tests/_highT/highT_O8/standard/highT_O8.inpt → tests/highT/highT_O8/standard/highT_O8.inpt b/tests/_highT/highT_O8/standard/highT_O8.inpt → tests/highT/highT_O8/standard/highT_O8.inpt
diff --git a/tests/_highT/highT_O8/standard/highT_O8.ion → tests/highT/highT_O8/standard/highT_O8.ion b/tests/_highT/highT_O8/standard/highT_O8.ion → tests/highT/highT_O8/standard/highT_O8.ion
diff --git a/.../_highT/highT_O8/standard/highT_O8.refout → ...s/highT/highT_O8/standard/highT_O8.refout b/.../_highT/highT_O8/standard/highT_O8.refout → ...s/highT/highT_O8/standard/highT_O8.refout
diff --git a/...ighT/highT_O8/standard/highT_O8.refstatic → ...ighT/highT_O8/standard/highT_O8.refstatic b/...ighT/highT_O8/standard/highT_O8.refstatic → ...ighT/highT_O8/standard/highT_O8.refstatic
diff --git a/...hT/highT_Si8/high_accuracy/highT_Si8.inpt → ...hT/highT_Si8/high_accuracy/highT_Si8.inpt b/...hT/highT_Si8/high_accuracy/highT_Si8.inpt → ...hT/highT_Si8/high_accuracy/highT_Si8.inpt
diff --git a/...ghT/highT_Si8/high_accuracy/highT_Si8.ion → ...ghT/highT_Si8/high_accuracy/highT_Si8.ion b/...ghT/highT_Si8/high_accuracy/highT_Si8.ion → ...ghT/highT_Si8/high_accuracy/highT_Si8.ion
diff --git a/.../highT_Si8/high_accuracy/highT_Si8.refout → .../highT_Si8/high_accuracy/highT_Si8.refout b/.../highT_Si8/high_accuracy/highT_Si8.refout → .../highT_Si8/high_accuracy/highT_Si8.refout
diff --git a/...ghT_Si8/high_accuracy/highT_Si8.refstatic → ...ghT_Si8/high_accuracy/highT_Si8.refstatic b/...ghT_Si8/high_accuracy/highT_Si8.refstatic → ...ghT_Si8/high_accuracy/highT_Si8.refstatic
diff --git a/.../_highT/highT_Si8/standard/highT_Si8.inpt → ...s/highT/highT_Si8/standard/highT_Si8.inpt b/.../_highT/highT_Si8/standard/highT_Si8.inpt → ...s/highT/highT_Si8/standard/highT_Si8.inpt
diff --git a/...s/_highT/highT_Si8/standard/highT_Si8.ion → tests/highT/highT_Si8/standard/highT_Si8.ion b/...s/_highT/highT_Si8/standard/highT_Si8.ion → tests/highT/highT_Si8/standard/highT_Si8.ion
diff --git a/...highT/highT_Si8/standard/highT_Si8.refout → ...highT/highT_Si8/standard/highT_Si8.refout b/...highT/highT_Si8/standard/highT_Si8.refout → ...highT/highT_Si8/standard/highT_Si8.refout
diff --git a/...hT/highT_Si8/standard/highT_Si8.refstatic → ...hT/highT_Si8/standard/highT_Si8.refstatic b/...hT/highT_Si8/standard/highT_Si8.refstatic → ...hT/highT_Si8/standard/highT_Si8.refstatic
diff --git a/...H_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt → ...H_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt b/...H_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt → ...H_mlff/high_accuracy/AlSi_NPTNH_mlff.inpt
diff --git a/...NH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion → ...NH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion b/...NH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion → ...NH_mlff/high_accuracy/AlSi_NPTNH_mlff.ion
diff --git a/...lff/high_accuracy/AlSi_NPTNH_mlff.refaimd → ...lff/high_accuracy/AlSi_NPTNH_mlff.refaimd b/...lff/high_accuracy/AlSi_NPTNH_mlff.refaimd → ...lff/high_accuracy/AlSi_NPTNH_mlff.refaimd
diff --git a/...mlff/high_accuracy/AlSi_NPTNH_mlff.refout → ...mlff/high_accuracy/AlSi_NPTNH_mlff.refout b/...mlff/high_accuracy/AlSi_NPTNH_mlff.refout → ...mlff/high_accuracy/AlSi_NPTNH_mlff.refout
diff --git a/tests/_mlff/AlSi_NPTNH_mlff/hnl_N_8.txt → tests/mlff/AlSi_NPTNH_mlff/hnl_N_8.txt b/tests/_mlff/AlSi_NPTNH_mlff/hnl_N_8.txt → tests/mlff/AlSi_NPTNH_mlff/hnl_N_8.txt
diff --git a/..._NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt → ..._NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt b/..._NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt → ..._NPTNH_mlff/standard/AlSi_NPTNH_mlff.inpt
diff --git a/...i_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion → ...i_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion b/...i_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion → ...i_NPTNH_mlff/standard/AlSi_NPTNH_mlff.ion
diff --git a/...TNH_mlff/standard/AlSi_NPTNH_mlff.refaimd → ...TNH_mlff/standard/AlSi_NPTNH_mlff.refaimd b/...TNH_mlff/standard/AlSi_NPTNH_mlff.refaimd → ...TNH_mlff/standard/AlSi_NPTNH_mlff.refaimd
diff --git a/...PTNH_mlff/standard/AlSi_NPTNH_mlff.refout → ...PTNH_mlff/standard/AlSi_NPTNH_mlff.refout b/...PTNH_mlff/standard/AlSi_NPTNH_mlff.refout → ...PTNH_mlff/standard/AlSi_NPTNH_mlff.refout
diff --git a/...orth/high_accuracy/AlSi_mlff_nonorth.inpt → ...orth/high_accuracy/AlSi_mlff_nonorth.inpt b/...orth/high_accuracy/AlSi_mlff_nonorth.inpt → ...orth/high_accuracy/AlSi_mlff_nonorth.inpt
diff --git a/...north/high_accuracy/AlSi_mlff_nonorth.ion → ...north/high_accuracy/AlSi_mlff_nonorth.ion b/...north/high_accuracy/AlSi_mlff_nonorth.ion → ...north/high_accuracy/AlSi_mlff_nonorth.ion
diff --git a/...h/high_accuracy/AlSi_mlff_nonorth.refaimd → ...h/high_accuracy/AlSi_mlff_nonorth.refaimd b/...h/high_accuracy/AlSi_mlff_nonorth.refaimd → ...h/high_accuracy/AlSi_mlff_nonorth.refaimd
diff --git a/...th/high_accuracy/AlSi_mlff_nonorth.refout → ...th/high_accuracy/AlSi_mlff_nonorth.refout b/...th/high_accuracy/AlSi_mlff_nonorth.refout → ...th/high_accuracy/AlSi_mlff_nonorth.refout
diff --git a/tests/_mlff/AlSi_mlff_nonorth/hnl_N_8.txt → tests/mlff/AlSi_mlff_nonorth/hnl_N_8.txt b/tests/_mlff/AlSi_mlff_nonorth/hnl_N_8.txt → tests/mlff/AlSi_mlff_nonorth/hnl_N_8.txt
diff --git a/...f_nonorth/standard/AlSi_mlff_nonorth.inpt → ...f_nonorth/standard/AlSi_mlff_nonorth.inpt b/...f_nonorth/standard/AlSi_mlff_nonorth.inpt → ...f_nonorth/standard/AlSi_mlff_nonorth.inpt
diff --git a/...ff_nonorth/standard/AlSi_mlff_nonorth.ion → ...ff_nonorth/standard/AlSi_mlff_nonorth.ion b/...ff_nonorth/standard/AlSi_mlff_nonorth.ion → ...ff_nonorth/standard/AlSi_mlff_nonorth.ion
diff --git a/...onorth/standard/AlSi_mlff_nonorth.refaimd → ...onorth/standard/AlSi_mlff_nonorth.refaimd b/...onorth/standard/AlSi_mlff_nonorth.refaimd → ...onorth/standard/AlSi_mlff_nonorth.refaimd
diff --git a/...nonorth/standard/AlSi_mlff_nonorth.refout → ...nonorth/standard/AlSi_mlff_nonorth.refout b/...nonorth/standard/AlSi_mlff_nonorth.refout → ...nonorth/standard/AlSi_mlff_nonorth.refout
diff --git a/...ffflag1/high_accuracy/AlSi_mlffflag1.inpt → ...ffflag1/high_accuracy/AlSi_mlffflag1.inpt b/...ffflag1/high_accuracy/AlSi_mlffflag1.inpt → ...ffflag1/high_accuracy/AlSi_mlffflag1.inpt
diff --git a/...lffflag1/high_accuracy/AlSi_mlffflag1.ion → ...lffflag1/high_accuracy/AlSi_mlffflag1.ion b/...lffflag1/high_accuracy/AlSi_mlffflag1.ion → ...lffflag1/high_accuracy/AlSi_mlffflag1.ion
diff --git a/...lag1/high_accuracy/AlSi_mlffflag1.refaimd → ...lag1/high_accuracy/AlSi_mlffflag1.refaimd b/...lag1/high_accuracy/AlSi_mlffflag1.refaimd → ...lag1/high_accuracy/AlSi_mlffflag1.refaimd
diff --git a/...flag1/high_accuracy/AlSi_mlffflag1.refout → ...flag1/high_accuracy/AlSi_mlffflag1.refout b/...flag1/high_accuracy/AlSi_mlffflag1.refout → ...flag1/high_accuracy/AlSi_mlffflag1.refout
diff --git a/tests/_mlff/AlSi_mlffflag1/hnl_N_8.txt → tests/mlff/AlSi_mlffflag1/hnl_N_8.txt b/tests/_mlff/AlSi_mlffflag1/hnl_N_8.txt → tests/mlff/AlSi_mlffflag1/hnl_N_8.txt
diff --git a/...Si_mlffflag1/standard/AlSi_mlffflag1.inpt → ...Si_mlffflag1/standard/AlSi_mlffflag1.inpt b/...Si_mlffflag1/standard/AlSi_mlffflag1.inpt → ...Si_mlffflag1/standard/AlSi_mlffflag1.inpt
diff --git a/...lSi_mlffflag1/standard/AlSi_mlffflag1.ion → ...lSi_mlffflag1/standard/AlSi_mlffflag1.ion b/...lSi_mlffflag1/standard/AlSi_mlffflag1.ion → ...lSi_mlffflag1/standard/AlSi_mlffflag1.ion
diff --git a/...mlffflag1/standard/AlSi_mlffflag1.refaimd → ...mlffflag1/standard/AlSi_mlffflag1.refaimd b/...mlffflag1/standard/AlSi_mlffflag1.refaimd → ...mlffflag1/standard/AlSi_mlffflag1.refaimd
diff --git a/..._mlffflag1/standard/AlSi_mlffflag1.refout → ..._mlffflag1/standard/AlSi_mlffflag1.refout b/..._mlffflag1/standard/AlSi_mlffflag1.refout → ..._mlffflag1/standard/AlSi_mlffflag1.refout
diff --git a/...flag21/high_accuracy/AlSi_mlffflag21.inpt → ...flag21/high_accuracy/AlSi_mlffflag21.inpt b/...flag21/high_accuracy/AlSi_mlffflag21.inpt → ...flag21/high_accuracy/AlSi_mlffflag21.inpt
diff --git a/...fflag21/high_accuracy/AlSi_mlffflag21.ion → ...fflag21/high_accuracy/AlSi_mlffflag21.ion b/...fflag21/high_accuracy/AlSi_mlffflag21.ion → ...fflag21/high_accuracy/AlSi_mlffflag21.ion
diff --git a/...g21/high_accuracy/AlSi_mlffflag21.refaimd → ...g21/high_accuracy/AlSi_mlffflag21.refaimd b/...g21/high_accuracy/AlSi_mlffflag21.refaimd → ...g21/high_accuracy/AlSi_mlffflag21.refaimd
diff --git a/...ag21/high_accuracy/AlSi_mlffflag21.refout → ...ag21/high_accuracy/AlSi_mlffflag21.refout b/...ag21/high_accuracy/AlSi_mlffflag21.refout → ...ag21/high_accuracy/AlSi_mlffflag21.refout
diff --git a/...mlffflag21/high_accuracy/MLFF_RESTART.txt → ...mlffflag21/high_accuracy/MLFF_RESTART.txt b/...mlffflag21/high_accuracy/MLFF_RESTART.txt → ...mlffflag21/high_accuracy/MLFF_RESTART.txt
diff --git a/...gh_accuracy/MLFF_data_reference_atoms.txt → ...gh_accuracy/MLFF_data_reference_atoms.txt b/...gh_accuracy/MLFF_data_reference_atoms.txt → ...gh_accuracy/MLFF_data_reference_atoms.txt
diff --git a/...curacy/MLFF_data_reference_structures.txt → ...curacy/MLFF_data_reference_structures.txt b/...curacy/MLFF_data_reference_structures.txt → ...curacy/MLFF_data_reference_structures.txt
diff --git a/tests/_mlff/AlSi_mlffflag21/launch_1.sbatch → tests/mlff/AlSi_mlffflag21/launch_1.sbatch b/tests/_mlff/AlSi_mlffflag21/launch_1.sbatch → tests/mlff/AlSi_mlffflag21/launch_1.sbatch
diff --git a/..._mlffflag21/standard/AlSi_mlffflag21.inpt → ..._mlffflag21/standard/AlSi_mlffflag21.inpt b/..._mlffflag21/standard/AlSi_mlffflag21.inpt → ..._mlffflag21/standard/AlSi_mlffflag21.inpt
diff --git a/...i_mlffflag21/standard/AlSi_mlffflag21.ion → ...i_mlffflag21/standard/AlSi_mlffflag21.ion b/...i_mlffflag21/standard/AlSi_mlffflag21.ion → ...i_mlffflag21/standard/AlSi_mlffflag21.ion
diff --git a/...ffflag21/standard/AlSi_mlffflag21.refaimd → ...ffflag21/standard/AlSi_mlffflag21.refaimd b/...ffflag21/standard/AlSi_mlffflag21.refaimd → ...ffflag21/standard/AlSi_mlffflag21.refaimd
diff --git a/...lffflag21/standard/AlSi_mlffflag21.refout → ...lffflag21/standard/AlSi_mlffflag21.refout b/...lffflag21/standard/AlSi_mlffflag21.refout → ...lffflag21/standard/AlSi_mlffflag21.refout
diff --git a/...AlSi_mlffflag21/standard/MLFF_RESTART.txt → ...AlSi_mlffflag21/standard/MLFF_RESTART.txt b/...AlSi_mlffflag21/standard/MLFF_RESTART.txt → ...AlSi_mlffflag21/standard/MLFF_RESTART.txt
diff --git a/...21/standard/MLFF_data_reference_atoms.txt → ...21/standard/MLFF_data_reference_atoms.txt b/...21/standard/MLFF_data_reference_atoms.txt → ...21/standard/MLFF_data_reference_atoms.txt
diff --git a/...andard/MLFF_data_reference_structures.txt → ...andard/MLFF_data_reference_structures.txt b/...andard/MLFF_data_reference_structures.txt → ...andard/MLFF_data_reference_structures.txt
diff --git a/...flag22/high_accuracy/AlSi_mlffflag22.inpt → ...flag22/high_accuracy/AlSi_mlffflag22.inpt b/...flag22/high_accuracy/AlSi_mlffflag22.inpt → ...flag22/high_accuracy/AlSi_mlffflag22.inpt
diff --git a/...fflag22/high_accuracy/AlSi_mlffflag22.ion → ...fflag22/high_accuracy/AlSi_mlffflag22.ion b/...fflag22/high_accuracy/AlSi_mlffflag22.ion → ...fflag22/high_accuracy/AlSi_mlffflag22.ion
diff --git a/...g22/high_accuracy/AlSi_mlffflag22.refaimd → ...g22/high_accuracy/AlSi_mlffflag22.refaimd b/...g22/high_accuracy/AlSi_mlffflag22.refaimd → ...g22/high_accuracy/AlSi_mlffflag22.refaimd
diff --git a/...ag22/high_accuracy/AlSi_mlffflag22.refout → ...ag22/high_accuracy/AlSi_mlffflag22.refout b/...ag22/high_accuracy/AlSi_mlffflag22.refout → ...ag22/high_accuracy/AlSi_mlffflag22.refout
diff --git a/...mlffflag22/high_accuracy/MLFF_RESTART.txt → ...mlffflag22/high_accuracy/MLFF_RESTART.txt b/...mlffflag22/high_accuracy/MLFF_RESTART.txt → ...mlffflag22/high_accuracy/MLFF_RESTART.txt
diff --git a/...gh_accuracy/MLFF_data_reference_atoms.txt → ...gh_accuracy/MLFF_data_reference_atoms.txt b/...gh_accuracy/MLFF_data_reference_atoms.txt → ...gh_accuracy/MLFF_data_reference_atoms.txt
diff --git a/...curacy/MLFF_data_reference_structures.txt → ...curacy/MLFF_data_reference_structures.txt b/...curacy/MLFF_data_reference_structures.txt → ...curacy/MLFF_data_reference_structures.txt
diff --git a/..._mlffflag22/standard/AlSi_mlffflag22.inpt → ..._mlffflag22/standard/AlSi_mlffflag22.inpt b/..._mlffflag22/standard/AlSi_mlffflag22.inpt → ..._mlffflag22/standard/AlSi_mlffflag22.inpt
diff --git a/...i_mlffflag22/standard/AlSi_mlffflag22.ion → ...i_mlffflag22/standard/AlSi_mlffflag22.ion b/...i_mlffflag22/standard/AlSi_mlffflag22.ion → ...i_mlffflag22/standard/AlSi_mlffflag22.ion
diff --git a/...ffflag22/standard/AlSi_mlffflag22.refaimd → ...ffflag22/standard/AlSi_mlffflag22.refaimd b/...ffflag22/standard/AlSi_mlffflag22.refaimd → ...ffflag22/standard/AlSi_mlffflag22.refaimd
diff --git a/...lffflag22/standard/AlSi_mlffflag22.refout → ...lffflag22/standard/AlSi_mlffflag22.refout b/...lffflag22/standard/AlSi_mlffflag22.refout → ...lffflag22/standard/AlSi_mlffflag22.refout
diff --git a/...AlSi_mlffflag22/standard/MLFF_RESTART.txt → ...AlSi_mlffflag22/standard/MLFF_RESTART.txt b/...AlSi_mlffflag22/standard/MLFF_RESTART.txt → ...AlSi_mlffflag22/standard/MLFF_RESTART.txt
diff --git a/...22/standard/MLFF_data_reference_atoms.txt → ...22/standard/MLFF_data_reference_atoms.txt b/...22/standard/MLFF_data_reference_atoms.txt → ...22/standard/MLFF_data_reference_atoms.txt
diff --git a/...andard/MLFF_data_reference_structures.txt → ...andard/MLFF_data_reference_structures.txt b/...andard/MLFF_data_reference_structures.txt → ...andard/MLFF_data_reference_structures.txt
diff --git a/tests/_mlff/C_sqmlff/C-6-0.63-lda.psp8 → tests/mlff/C_sqmlff/C-6-0.63-lda.psp8 b/tests/_mlff/C_sqmlff/C-6-0.63-lda.psp8 → tests/mlff/C_sqmlff/C-6-0.63-lda.psp8
diff --git a/...mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt → ...mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt b/...mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt → ...mlff/C_sqmlff/high_accuracy/C_sqmlff.inpt
diff --git a/..._mlff/C_sqmlff/high_accuracy/C_sqmlff.ion → .../mlff/C_sqmlff/high_accuracy/C_sqmlff.ion b/..._mlff/C_sqmlff/high_accuracy/C_sqmlff.ion → .../mlff/C_sqmlff/high_accuracy/C_sqmlff.ion
diff --git a/...f/C_sqmlff/high_accuracy/C_sqmlff.refaimd → ...f/C_sqmlff/high_accuracy/C_sqmlff.refaimd b/...f/C_sqmlff/high_accuracy/C_sqmlff.refaimd → ...f/C_sqmlff/high_accuracy/C_sqmlff.refaimd
diff --git a/...ff/C_sqmlff/high_accuracy/C_sqmlff.refout → ...ff/C_sqmlff/high_accuracy/C_sqmlff.refout b/...ff/C_sqmlff/high_accuracy/C_sqmlff.refout → ...ff/C_sqmlff/high_accuracy/C_sqmlff.refout
diff --git a/tests/_mlff/C_sqmlff/hnl_N_8.txt → tests/mlff/C_sqmlff/hnl_N_8.txt b/tests/_mlff/C_sqmlff/hnl_N_8.txt → tests/mlff/C_sqmlff/hnl_N_8.txt
diff --git a/tests/_mlff/C_sqmlff/standard/C_sqmlff.inpt → tests/mlff/C_sqmlff/standard/C_sqmlff.inpt b/tests/_mlff/C_sqmlff/standard/C_sqmlff.inpt → tests/mlff/C_sqmlff/standard/C_sqmlff.inpt
diff --git a/tests/_mlff/C_sqmlff/standard/C_sqmlff.ion → tests/mlff/C_sqmlff/standard/C_sqmlff.ion b/tests/_mlff/C_sqmlff/standard/C_sqmlff.ion → tests/mlff/C_sqmlff/standard/C_sqmlff.ion
diff --git a/.../_mlff/C_sqmlff/standard/C_sqmlff.refaimd → ...s/mlff/C_sqmlff/standard/C_sqmlff.refaimd b/.../_mlff/C_sqmlff/standard/C_sqmlff.refaimd → ...s/mlff/C_sqmlff/standard/C_sqmlff.refaimd
diff --git a/...s/_mlff/C_sqmlff/standard/C_sqmlff.refout → tests/mlff/C_sqmlff/standard/C_sqmlff.refout b/...s/_mlff/C_sqmlff/standard/C_sqmlff.refout → tests/mlff/C_sqmlff/standard/C_sqmlff.refout
diff --git a/tests/samplescript_cluster b/tests/samplescript_cluster
@@ -7,9 +7,13 @@
 #SBATCH -t1:00:00
 cd $SLURM_SUBMIT_DIR
 
-module reset
-module load intel
+module purge
+module load gcc
+module load mvapich2
+module load intel-oneapi-mkl/2023.1.0
+
 echo $PWD 
 
 
 
+
diff --git a/...ts/C_HSE_aux/high_accuracy/C_HSE_aux.inpt → ...ts/C_HSE_aux/high_accuracy/C_HSE_aux.inpt b/...ts/C_HSE_aux/high_accuracy/C_HSE_aux.inpt → ...ts/C_HSE_aux/high_accuracy/C_HSE_aux.inpt
diff --git a/...sts/C_HSE_aux/high_accuracy/C_HSE_aux.ion → ...sts/C_HSE_aux/high_accuracy/C_HSE_aux.ion b/...sts/C_HSE_aux/high_accuracy/C_HSE_aux.ion → ...sts/C_HSE_aux/high_accuracy/C_HSE_aux.ion
diff --git a/.../C_HSE_aux/high_accuracy/C_HSE_aux.refout → .../C_HSE_aux/high_accuracy/C_HSE_aux.refout b/.../C_HSE_aux/high_accuracy/C_HSE_aux.refout → .../C_HSE_aux/high_accuracy/C_HSE_aux.refout
diff --git a/...HSE_aux/high_accuracy/C_HSE_aux.refstatic → ...HSE_aux/high_accuracy/C_HSE_aux.refstatic b/...HSE_aux/high_accuracy/C_HSE_aux.refstatic → ...HSE_aux/high_accuracy/C_HSE_aux.refstatic
diff --git a/...x_tests/C_HSE_aux/standard/C_HSE_aux.inpt → ...x_tests/C_HSE_aux/standard/C_HSE_aux.inpt b/...x_tests/C_HSE_aux/standard/C_HSE_aux.inpt → ...x_tests/C_HSE_aux/standard/C_HSE_aux.inpt
diff --git a/...xx_tests/C_HSE_aux/standard/C_HSE_aux.ion → ...xx_tests/C_HSE_aux/standard/C_HSE_aux.ion b/...xx_tests/C_HSE_aux/standard/C_HSE_aux.ion → ...xx_tests/C_HSE_aux/standard/C_HSE_aux.ion
diff --git a/...tests/C_HSE_aux/standard/C_HSE_aux.refout → ...tests/C_HSE_aux/standard/C_HSE_aux.refout b/...tests/C_HSE_aux/standard/C_HSE_aux.refout → ...tests/C_HSE_aux/standard/C_HSE_aux.refout
diff --git a/...ts/C_HSE_aux/standard/C_HSE_aux.refstatic → ...ts/C_HSE_aux/standard/C_HSE_aux.refstatic b/...ts/C_HSE_aux/standard/C_HSE_aux.refstatic → ...ts/C_HSE_aux/standard/C_HSE_aux.refstatic
diff --git a/.../exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 → .../exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 b/.../exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 → .../exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8
diff --git a/.../exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 → .../exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 b/.../exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 → .../exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8
diff --git a/...ts/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt → ...ts/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt b/...ts/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt → ...ts/NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt
diff --git a/...sts/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion → ...sts/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion b/...sts/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion → ...sts/NaCl_PBE0/high_accuracy/NaCl_PBE0.ion
diff --git a/.../NaCl_PBE0/high_accuracy/NaCl_PBE0.refout → .../NaCl_PBE0/high_accuracy/NaCl_PBE0.refout b/.../NaCl_PBE0/high_accuracy/NaCl_PBE0.refout → .../NaCl_PBE0/high_accuracy/NaCl_PBE0.refout
diff --git a/...Cl_PBE0/high_accuracy/NaCl_PBE0.refstatic → ...Cl_PBE0/high_accuracy/NaCl_PBE0.refstatic b/...Cl_PBE0/high_accuracy/NaCl_PBE0.refstatic → ...Cl_PBE0/high_accuracy/NaCl_PBE0.refstatic
diff --git a/...x_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt → ...x_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt b/...x_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt → ...x_tests/NaCl_PBE0/standard/NaCl_PBE0.inpt
diff --git a/...xx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion → ...xx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion b/...xx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion → ...xx_tests/NaCl_PBE0/standard/NaCl_PBE0.ion
diff --git a/...tests/NaCl_PBE0/standard/NaCl_PBE0.refout → ...tests/NaCl_PBE0/standard/NaCl_PBE0.refout b/...tests/NaCl_PBE0/standard/NaCl_PBE0.refout → ...tests/NaCl_PBE0/standard/NaCl_PBE0.refout
diff --git a/...ts/NaCl_PBE0/standard/NaCl_PBE0.refstatic → ...ts/NaCl_PBE0/standard/NaCl_PBE0.refstatic b/...ts/NaCl_PBE0/standard/NaCl_PBE0.refstatic → ...ts/NaCl_PBE0/standard/NaCl_PBE0.refstatic
diff --git a/...2_spin_HSE/high_accuracy/O2_spin_HSE.inpt → ...2_spin_HSE/high_accuracy/O2_spin_HSE.inpt b/...2_spin_HSE/high_accuracy/O2_spin_HSE.inpt → ...2_spin_HSE/high_accuracy/O2_spin_HSE.inpt
diff --git a/...O2_spin_HSE/high_accuracy/O2_spin_HSE.ion → ...O2_spin_HSE/high_accuracy/O2_spin_HSE.ion b/...O2_spin_HSE/high_accuracy/O2_spin_HSE.ion → ...O2_spin_HSE/high_accuracy/O2_spin_HSE.ion
diff --git a/...spin_HSE/high_accuracy/O2_spin_HSE.refout → ...spin_HSE/high_accuracy/O2_spin_HSE.refout b/...spin_HSE/high_accuracy/O2_spin_HSE.refout → ...spin_HSE/high_accuracy/O2_spin_HSE.refout
diff --git a/...n_HSE/high_accuracy/O2_spin_HSE.refstatic → ...n_HSE/high_accuracy/O2_spin_HSE.refstatic b/...n_HSE/high_accuracy/O2_spin_HSE.refstatic → ...n_HSE/high_accuracy/O2_spin_HSE.refstatic
diff --git a/...sts/O2_spin_HSE/standard/O2_spin_HSE.inpt → ...sts/O2_spin_HSE/standard/O2_spin_HSE.inpt b/...sts/O2_spin_HSE/standard/O2_spin_HSE.inpt → ...sts/O2_spin_HSE/standard/O2_spin_HSE.inpt
diff --git a/...ests/O2_spin_HSE/standard/O2_spin_HSE.ion → ...ests/O2_spin_HSE/standard/O2_spin_HSE.ion b/...ests/O2_spin_HSE/standard/O2_spin_HSE.ion → ...ests/O2_spin_HSE/standard/O2_spin_HSE.ion
diff --git a/...s/O2_spin_HSE/standard/O2_spin_HSE.refout → ...s/O2_spin_HSE/standard/O2_spin_HSE.refout b/...s/O2_spin_HSE/standard/O2_spin_HSE.refout → ...s/O2_spin_HSE/standard/O2_spin_HSE.refout
diff --git a/...2_spin_HSE/standard/O2_spin_HSE.refstatic → ...2_spin_HSE/standard/O2_spin_HSE.refstatic b/...2_spin_HSE/standard/O2_spin_HSE.refstatic → ...2_spin_HSE/standard/O2_spin_HSE.refstatic
diff --git a/...x_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 → ...x_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 b/...x_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 → ...x_tests/Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8
diff --git a/..._kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt → ..._kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt b/..._kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt → ..._kpt_PBE0/high_accuracy/Si2_kpt_PBE0.inpt
diff --git a/...2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion → ...2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion b/...2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion → ...2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.ion
diff --git a/...pt_PBE0/high_accuracy/Si2_kpt_PBE0.refout → ...pt_PBE0/high_accuracy/Si2_kpt_PBE0.refout b/...pt_PBE0/high_accuracy/Si2_kpt_PBE0.refout → ...pt_PBE0/high_accuracy/Si2_kpt_PBE0.refout
diff --git a/...PBE0/high_accuracy/Si2_kpt_PBE0.refstatic → ...PBE0/high_accuracy/Si2_kpt_PBE0.refstatic b/...PBE0/high_accuracy/Si2_kpt_PBE0.refstatic → ...PBE0/high_accuracy/Si2_kpt_PBE0.refstatic
diff --git a/...s/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt → ...s/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt b/...s/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt → ...s/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt
diff --git a/...ts/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion → ...ts/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion b/...ts/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion → ...ts/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion
diff --git a/...Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout → ...Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout b/...Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout → ...Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout
diff --git a/..._kpt_PBE0/standard/Si2_kpt_PBE0.refstatic → ..._kpt_PBE0/standard/Si2_kpt_PBE0.refstatic b/..._kpt_PBE0/standard/Si2_kpt_PBE0.refstatic → ..._kpt_PBE0/standard/Si2_kpt_PBE0.refstatic
diff --git a/..._xc/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 → .../xc/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 b/..._xc/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 → .../xc/mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8
diff --git a/.../_xc/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 → ...s/xc/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 b/.../_xc/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 → ...s/xc/mgga_tests/BaTiO3_r2scan/O_LDA2.psp8
diff --git a/..._xc/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 → .../xc/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 b/..._xc/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 → .../xc/mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8
diff --git a/...3_r2scan/high_accuracy/BaTiO3_r2scan.inpt → ...3_r2scan/high_accuracy/BaTiO3_r2scan.inpt b/...3_r2scan/high_accuracy/BaTiO3_r2scan.inpt → ...3_r2scan/high_accuracy/BaTiO3_r2scan.inpt
diff --git a/...O3_r2scan/high_accuracy/BaTiO3_r2scan.ion → ...O3_r2scan/high_accuracy/BaTiO3_r2scan.ion b/...O3_r2scan/high_accuracy/BaTiO3_r2scan.ion → ...O3_r2scan/high_accuracy/BaTiO3_r2scan.ion
diff --git a/...r2scan/high_accuracy/BaTiO3_r2scan.refout → ...r2scan/high_accuracy/BaTiO3_r2scan.refout b/...r2scan/high_accuracy/BaTiO3_r2scan.refout → ...r2scan/high_accuracy/BaTiO3_r2scan.refout
diff --git a/...can/high_accuracy/BaTiO3_r2scan.refstatic → ...can/high_accuracy/BaTiO3_r2scan.refstatic b/...can/high_accuracy/BaTiO3_r2scan.refstatic → ...can/high_accuracy/BaTiO3_r2scan.refstatic
diff --git a/...BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt → ...BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt b/...BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt → ...BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt
diff --git a/.../BaTiO3_r2scan/standard/BaTiO3_r2scan.ion → .../BaTiO3_r2scan/standard/BaTiO3_r2scan.ion b/.../BaTiO3_r2scan/standard/BaTiO3_r2scan.ion → .../BaTiO3_r2scan/standard/BaTiO3_r2scan.ion
diff --git a/...TiO3_r2scan/standard/BaTiO3_r2scan.refout → ...TiO3_r2scan/standard/BaTiO3_r2scan.refout b/...TiO3_r2scan/standard/BaTiO3_r2scan.refout → ...TiO3_r2scan/standard/BaTiO3_r2scan.refout
diff --git a/...3_r2scan/standard/BaTiO3_r2scan.refstatic → ...3_r2scan/standard/BaTiO3_r2scan.refstatic b/...3_r2scan/standard/BaTiO3_r2scan.refstatic → ...3_r2scan/standard/BaTiO3_r2scan.refstatic
diff --git a/.../_xc/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 → ...s/xc/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 b/.../_xc/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 → ...s/xc/mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8
diff --git a/...s/_xc/mgga_tests/BaTiO3_rscan/O_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_rscan/O_LDA2.psp8 b/...s/_xc/mgga_tests/BaTiO3_rscan/O_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_rscan/O_LDA2.psp8
diff --git a/.../_xc/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 → ...s/xc/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 b/.../_xc/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 → ...s/xc/mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8
diff --git a/...iO3_rscan/high_accuracy/BaTiO3_rscan.inpt → ...iO3_rscan/high_accuracy/BaTiO3_rscan.inpt b/...iO3_rscan/high_accuracy/BaTiO3_rscan.inpt → ...iO3_rscan/high_accuracy/BaTiO3_rscan.inpt
diff --git a/...TiO3_rscan/high_accuracy/BaTiO3_rscan.ion → ...TiO3_rscan/high_accuracy/BaTiO3_rscan.ion b/...TiO3_rscan/high_accuracy/BaTiO3_rscan.ion → ...TiO3_rscan/high_accuracy/BaTiO3_rscan.ion
diff --git a/...3_rscan/high_accuracy/BaTiO3_rscan.refout → ...3_rscan/high_accuracy/BaTiO3_rscan.refout b/...3_rscan/high_accuracy/BaTiO3_rscan.refout → ...3_rscan/high_accuracy/BaTiO3_rscan.refout
diff --git a/...scan/high_accuracy/BaTiO3_rscan.refstatic → ...scan/high_accuracy/BaTiO3_rscan.refstatic b/...scan/high_accuracy/BaTiO3_rscan.refstatic → ...scan/high_accuracy/BaTiO3_rscan.refstatic
diff --git a/...s/BaTiO3_rscan/standard/BaTiO3_rscan.inpt → ...s/BaTiO3_rscan/standard/BaTiO3_rscan.inpt b/...s/BaTiO3_rscan/standard/BaTiO3_rscan.inpt → ...s/BaTiO3_rscan/standard/BaTiO3_rscan.inpt
diff --git a/...ts/BaTiO3_rscan/standard/BaTiO3_rscan.ion → ...ts/BaTiO3_rscan/standard/BaTiO3_rscan.ion b/...ts/BaTiO3_rscan/standard/BaTiO3_rscan.ion → ...ts/BaTiO3_rscan/standard/BaTiO3_rscan.ion
diff --git a/...BaTiO3_rscan/standard/BaTiO3_rscan.refout → ...BaTiO3_rscan/standard/BaTiO3_rscan.refout b/...BaTiO3_rscan/standard/BaTiO3_rscan.refout → ...BaTiO3_rscan/standard/BaTiO3_rscan.refout
diff --git a/...iO3_rscan/standard/BaTiO3_rscan.refstatic → ...iO3_rscan/standard/BaTiO3_rscan.refstatic b/...iO3_rscan/standard/BaTiO3_rscan.refstatic → ...iO3_rscan/standard/BaTiO3_rscan.refstatic
diff --git a/...s/_xc/mgga_tests/BaTiO3_scan/Ba_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_scan/Ba_LDA2.psp8 b/...s/_xc/mgga_tests/BaTiO3_scan/Ba_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_scan/Ba_LDA2.psp8
diff --git a/tests/_xc/mgga_tests/BaTiO3_scan/O_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_scan/O_LDA2.psp8 b/tests/_xc/mgga_tests/BaTiO3_scan/O_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_scan/O_LDA2.psp8
diff --git a/...s/_xc/mgga_tests/BaTiO3_scan/Ti_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_scan/Ti_LDA2.psp8 b/...s/_xc/mgga_tests/BaTiO3_scan/Ti_LDA2.psp8 → tests/xc/mgga_tests/BaTiO3_scan/Ti_LDA2.psp8
diff --git a/...aTiO3_scan/high_accuracy/BaTiO3_scan.inpt → ...aTiO3_scan/high_accuracy/BaTiO3_scan.inpt b/...aTiO3_scan/high_accuracy/BaTiO3_scan.inpt → ...aTiO3_scan/high_accuracy/BaTiO3_scan.inpt
diff --git a/...BaTiO3_scan/high_accuracy/BaTiO3_scan.ion → ...BaTiO3_scan/high_accuracy/BaTiO3_scan.ion b/...BaTiO3_scan/high_accuracy/BaTiO3_scan.ion → ...BaTiO3_scan/high_accuracy/BaTiO3_scan.ion
diff --git a/...iO3_scan/high_accuracy/BaTiO3_scan.refout → ...iO3_scan/high_accuracy/BaTiO3_scan.refout b/...iO3_scan/high_accuracy/BaTiO3_scan.refout → ...iO3_scan/high_accuracy/BaTiO3_scan.refout
diff --git a/..._scan/high_accuracy/BaTiO3_scan.refstatic → ..._scan/high_accuracy/BaTiO3_scan.refstatic b/..._scan/high_accuracy/BaTiO3_scan.refstatic → ..._scan/high_accuracy/BaTiO3_scan.refstatic
diff --git a/...sts/BaTiO3_scan/standard/BaTiO3_scan.inpt → ...sts/BaTiO3_scan/standard/BaTiO3_scan.inpt b/...sts/BaTiO3_scan/standard/BaTiO3_scan.inpt → ...sts/BaTiO3_scan/standard/BaTiO3_scan.inpt
diff --git a/...ests/BaTiO3_scan/standard/BaTiO3_scan.ion → ...ests/BaTiO3_scan/standard/BaTiO3_scan.ion b/...ests/BaTiO3_scan/standard/BaTiO3_scan.ion → ...ests/BaTiO3_scan/standard/BaTiO3_scan.ion
diff --git a/...s/BaTiO3_scan/standard/BaTiO3_scan.refout → ...s/BaTiO3_scan/standard/BaTiO3_scan.refout b/...s/BaTiO3_scan/standard/BaTiO3_scan.refout → ...s/BaTiO3_scan/standard/BaTiO3_scan.refout
diff --git a/...aTiO3_scan/standard/BaTiO3_scan.refstatic → ...aTiO3_scan/standard/BaTiO3_scan.refstatic b/...aTiO3_scan/standard/BaTiO3_scan.refstatic → ...aTiO3_scan/standard/BaTiO3_scan.refstatic
diff --git a/...gga_tests/Fe2_spin_r2scan_kpt/Fe_LDA.psp8 → ...gga_tests/Fe2_spin_r2scan_kpt/Fe_LDA.psp8 b/...gga_tests/Fe2_spin_r2scan_kpt/Fe_LDA.psp8 → ...gga_tests/Fe2_spin_r2scan_kpt/Fe_LDA.psp8
diff --git a/...pt/high_accuracy/Fe2_spin_r2scan_kpt.inpt → ...pt/high_accuracy/Fe2_spin_r2scan_kpt.inpt b/...pt/high_accuracy/Fe2_spin_r2scan_kpt.inpt → ...pt/high_accuracy/Fe2_spin_r2scan_kpt.inpt
diff --git a/...kpt/high_accuracy/Fe2_spin_r2scan_kpt.ion → ...kpt/high_accuracy/Fe2_spin_r2scan_kpt.ion b/...kpt/high_accuracy/Fe2_spin_r2scan_kpt.ion → ...kpt/high_accuracy/Fe2_spin_r2scan_kpt.ion
diff --git a/.../high_accuracy/Fe2_spin_r2scan_kpt.refout → .../high_accuracy/Fe2_spin_r2scan_kpt.refout b/.../high_accuracy/Fe2_spin_r2scan_kpt.refout → .../high_accuracy/Fe2_spin_r2scan_kpt.refout
diff --git a/...gh_accuracy/Fe2_spin_r2scan_kpt.refstatic → ...gh_accuracy/Fe2_spin_r2scan_kpt.refstatic b/...gh_accuracy/Fe2_spin_r2scan_kpt.refstatic → ...gh_accuracy/Fe2_spin_r2scan_kpt.refstatic
diff --git a/...can_kpt/standard/Fe2_spin_r2scan_kpt.inpt → ...can_kpt/standard/Fe2_spin_r2scan_kpt.inpt b/...can_kpt/standard/Fe2_spin_r2scan_kpt.inpt → ...can_kpt/standard/Fe2_spin_r2scan_kpt.inpt
diff --git a/...scan_kpt/standard/Fe2_spin_r2scan_kpt.ion → ...scan_kpt/standard/Fe2_spin_r2scan_kpt.ion b/...scan_kpt/standard/Fe2_spin_r2scan_kpt.ion → ...scan_kpt/standard/Fe2_spin_r2scan_kpt.ion
diff --git a/...n_kpt/standard/Fe2_spin_r2scan_kpt.refout → ...n_kpt/standard/Fe2_spin_r2scan_kpt.refout b/...n_kpt/standard/Fe2_spin_r2scan_kpt.refout → ...n_kpt/standard/Fe2_spin_r2scan_kpt.refout
diff --git a/...pt/standard/Fe2_spin_r2scan_kpt.refstatic → ...pt/standard/Fe2_spin_r2scan_kpt.refstatic b/...pt/standard/Fe2_spin_r2scan_kpt.refstatic → ...pt/standard/Fe2_spin_r2scan_kpt.refstatic
diff --git a/...mgga_tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8 → ...mgga_tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8 b/...mgga_tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8 → ...mgga_tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8
diff --git a/...kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt → ...kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt b/...kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt → ...kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt
diff --git a/..._kpt/high_accuracy/Fe2_spin_rscan_kpt.ion → ..._kpt/high_accuracy/Fe2_spin_rscan_kpt.ion b/..._kpt/high_accuracy/Fe2_spin_rscan_kpt.ion → ..._kpt/high_accuracy/Fe2_spin_rscan_kpt.ion
diff --git a/...t/high_accuracy/Fe2_spin_rscan_kpt.refout → ...t/high_accuracy/Fe2_spin_rscan_kpt.refout b/...t/high_accuracy/Fe2_spin_rscan_kpt.refout → ...t/high_accuracy/Fe2_spin_rscan_kpt.refout
diff --git a/...igh_accuracy/Fe2_spin_rscan_kpt.refstatic → ...igh_accuracy/Fe2_spin_rscan_kpt.refstatic b/...igh_accuracy/Fe2_spin_rscan_kpt.refstatic → ...igh_accuracy/Fe2_spin_rscan_kpt.refstatic
diff --git a/...scan_kpt/standard/Fe2_spin_rscan_kpt.inpt → ...scan_kpt/standard/Fe2_spin_rscan_kpt.inpt b/...scan_kpt/standard/Fe2_spin_rscan_kpt.inpt → ...scan_kpt/standard/Fe2_spin_rscan_kpt.inpt
diff --git a/...rscan_kpt/standard/Fe2_spin_rscan_kpt.ion → ...rscan_kpt/standard/Fe2_spin_rscan_kpt.ion b/...rscan_kpt/standard/Fe2_spin_rscan_kpt.ion → ...rscan_kpt/standard/Fe2_spin_rscan_kpt.ion
diff --git a/...an_kpt/standard/Fe2_spin_rscan_kpt.refout → ...an_kpt/standard/Fe2_spin_rscan_kpt.refout b/...an_kpt/standard/Fe2_spin_rscan_kpt.refout → ...an_kpt/standard/Fe2_spin_rscan_kpt.refout
diff --git a/...kpt/standard/Fe2_spin_rscan_kpt.refstatic → ...kpt/standard/Fe2_spin_rscan_kpt.refstatic b/...kpt/standard/Fe2_spin_rscan_kpt.refstatic → ...kpt/standard/Fe2_spin_rscan_kpt.refstatic
diff --git a/...gga_tests/Fe2_spin_scan_gamma/Fe_LDA.psp8 → ...gga_tests/Fe2_spin_scan_gamma/Fe_LDA.psp8 b/...gga_tests/Fe2_spin_scan_gamma/Fe_LDA.psp8 → ...gga_tests/Fe2_spin_scan_gamma/Fe_LDA.psp8
diff --git a/...ma/high_accuracy/Fe2_spin_scan_gamma.inpt → ...ma/high_accuracy/Fe2_spin_scan_gamma.inpt b/...ma/high_accuracy/Fe2_spin_scan_gamma.inpt → ...ma/high_accuracy/Fe2_spin_scan_gamma.inpt
diff --git a/...mma/high_accuracy/Fe2_spin_scan_gamma.ion → ...mma/high_accuracy/Fe2_spin_scan_gamma.ion b/...mma/high_accuracy/Fe2_spin_scan_gamma.ion → ...mma/high_accuracy/Fe2_spin_scan_gamma.ion
diff --git a/.../high_accuracy/Fe2_spin_scan_gamma.refout → .../high_accuracy/Fe2_spin_scan_gamma.refout b/.../high_accuracy/Fe2_spin_scan_gamma.refout → .../high_accuracy/Fe2_spin_scan_gamma.refout
diff --git a/...gh_accuracy/Fe2_spin_scan_gamma.refstatic → ...gh_accuracy/Fe2_spin_scan_gamma.refstatic b/...gh_accuracy/Fe2_spin_scan_gamma.refstatic → ...gh_accuracy/Fe2_spin_scan_gamma.refstatic
diff --git a/...n_gamma/standard/Fe2_spin_scan_gamma.inpt → ...n_gamma/standard/Fe2_spin_scan_gamma.inpt b/...n_gamma/standard/Fe2_spin_scan_gamma.inpt → ...n_gamma/standard/Fe2_spin_scan_gamma.inpt
diff --git a/...an_gamma/standard/Fe2_spin_scan_gamma.ion → ...an_gamma/standard/Fe2_spin_scan_gamma.ion b/...an_gamma/standard/Fe2_spin_scan_gamma.ion → ...an_gamma/standard/Fe2_spin_scan_gamma.ion
diff --git a/...gamma/standard/Fe2_spin_scan_gamma.refout → ...gamma/standard/Fe2_spin_scan_gamma.refout b/...gamma/standard/Fe2_spin_scan_gamma.refout → ...gamma/standard/Fe2_spin_scan_gamma.refout
diff --git a/...ma/standard/Fe2_spin_scan_gamma.refstatic → ...ma/standard/Fe2_spin_scan_gamma.refstatic b/...ma/standard/Fe2_spin_scan_gamma.refstatic → ...ma/standard/Fe2_spin_scan_gamma.refstatic
diff --git a/.../mgga_tests/Fe2_spin_scan_kpt/Fe_LDA.psp8 → .../mgga_tests/Fe2_spin_scan_kpt/Fe_LDA.psp8 b/.../mgga_tests/Fe2_spin_scan_kpt/Fe_LDA.psp8 → .../mgga_tests/Fe2_spin_scan_kpt/Fe_LDA.psp8
diff --git a/..._kpt/high_accuracy/Fe2_spin_scan_kpt.inpt → ..._kpt/high_accuracy/Fe2_spin_scan_kpt.inpt b/..._kpt/high_accuracy/Fe2_spin_scan_kpt.inpt → ..._kpt/high_accuracy/Fe2_spin_scan_kpt.inpt
diff --git a/...n_kpt/high_accuracy/Fe2_spin_scan_kpt.ion → ...n_kpt/high_accuracy/Fe2_spin_scan_kpt.ion b/...n_kpt/high_accuracy/Fe2_spin_scan_kpt.ion → ...n_kpt/high_accuracy/Fe2_spin_scan_kpt.ion
diff --git a/...pt/high_accuracy/Fe2_spin_scan_kpt.refout → ...pt/high_accuracy/Fe2_spin_scan_kpt.refout b/...pt/high_accuracy/Fe2_spin_scan_kpt.refout → ...pt/high_accuracy/Fe2_spin_scan_kpt.refout
diff --git a/...high_accuracy/Fe2_spin_scan_kpt.refstatic → ...high_accuracy/Fe2_spin_scan_kpt.refstatic b/...high_accuracy/Fe2_spin_scan_kpt.refstatic → ...high_accuracy/Fe2_spin_scan_kpt.refstatic
diff --git a/..._scan_kpt/standard/Fe2_spin_scan_kpt.inpt → ..._scan_kpt/standard/Fe2_spin_scan_kpt.inpt b/..._scan_kpt/standard/Fe2_spin_scan_kpt.inpt → ..._scan_kpt/standard/Fe2_spin_scan_kpt.inpt
diff --git a/...n_scan_kpt/standard/Fe2_spin_scan_kpt.ion → ...n_scan_kpt/standard/Fe2_spin_scan_kpt.ion b/...n_scan_kpt/standard/Fe2_spin_scan_kpt.ion → ...n_scan_kpt/standard/Fe2_spin_scan_kpt.ion
diff --git a/...can_kpt/standard/Fe2_spin_scan_kpt.refout → ...can_kpt/standard/Fe2_spin_scan_kpt.refout b/...can_kpt/standard/Fe2_spin_scan_kpt.refout → ...can_kpt/standard/Fe2_spin_scan_kpt.refout
diff --git a/..._kpt/standard/Fe2_spin_scan_kpt.refstatic → ..._kpt/standard/Fe2_spin_scan_kpt.refstatic b/..._kpt/standard/Fe2_spin_scan_kpt.refstatic → ..._kpt/standard/Fe2_spin_scan_kpt.refstatic
diff --git a/...ga_tests/Si4_kpt_r2scan/Si-4-2.4_LDA.psp8 → ...ga_tests/Si4_kpt_r2scan/Si-4-2.4_LDA.psp8 b/...ga_tests/Si4_kpt_r2scan/Si-4-2.4_LDA.psp8 → ...ga_tests/Si4_kpt_r2scan/Si-4-2.4_LDA.psp8
diff --git a/..._r2scan/high_accuracy/Si4_kpt_r2scan.inpt → ..._r2scan/high_accuracy/Si4_kpt_r2scan.inpt b/..._r2scan/high_accuracy/Si4_kpt_r2scan.inpt → ..._r2scan/high_accuracy/Si4_kpt_r2scan.inpt
diff --git a/...t_r2scan/high_accuracy/Si4_kpt_r2scan.ion → ...t_r2scan/high_accuracy/Si4_kpt_r2scan.ion b/...t_r2scan/high_accuracy/Si4_kpt_r2scan.ion → ...t_r2scan/high_accuracy/Si4_kpt_r2scan.ion
diff --git a/...2scan/high_accuracy/Si4_kpt_r2scan.refout → ...2scan/high_accuracy/Si4_kpt_r2scan.refout b/...2scan/high_accuracy/Si4_kpt_r2scan.refout → ...2scan/high_accuracy/Si4_kpt_r2scan.refout
diff --git a/...an/high_accuracy/Si4_kpt_r2scan.refstatic → ...an/high_accuracy/Si4_kpt_r2scan.refstatic b/...an/high_accuracy/Si4_kpt_r2scan.refstatic → ...an/high_accuracy/Si4_kpt_r2scan.refstatic
diff --git a/...4_kpt_r2scan/standard/Si4_kpt_r2scan.inpt → ...4_kpt_r2scan/standard/Si4_kpt_r2scan.inpt b/...4_kpt_r2scan/standard/Si4_kpt_r2scan.inpt → ...4_kpt_r2scan/standard/Si4_kpt_r2scan.inpt
diff --git a/...i4_kpt_r2scan/standard/Si4_kpt_r2scan.ion → ...i4_kpt_r2scan/standard/Si4_kpt_r2scan.ion b/...i4_kpt_r2scan/standard/Si4_kpt_r2scan.ion → ...i4_kpt_r2scan/standard/Si4_kpt_r2scan.ion