Merge branch 'JaGeo:main' into structure_path

JaGeo · Feb 26, 2024 · 8969adc · 8969adc
2 parents d05187e + f37797b
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diff --git a/README.md b/README.md
@@ -62,7 +62,8 @@ It is also possible to start this automatic analysis from a Python script. See "
 
 * **Other command line tools**:
 
-    ``lobsterpy create-inputs`` will create standard inputs based on existing POSCAR, POTCAR, INCAR files. It will allow to test for different basis sets that are available in Lobster. Currently only available for PBE_54 POTCARs.
+    ``lobsterpy create-inputs`` will create standard inputs based on existing POSCAR, POTCAR, and INCAR files. It will allow testing for different basis sets that are available in Lobster. This feature is currently only available for PBE_54 POTCARs, as only the pbeVASPfit2015 basis in LOBSTER that has been fitted to PBE POTCARs includes additional orbitals relevant to solid-state materials. Please
+                        check out our publication https://doi.org/10.1002/cplu.202200123 and LOBSTER program manual for more information
 
 
 * **Further help?**

diff --git a/examples/Create_inputs_example/INCAR b/examples/Create_inputs_example/INCAR
@@ -0,0 +1,21 @@
+ALGO = Normal
+EDIFF = 1e-07
+ENCUT = 520
+IBRION = -1
+ICHARG = 0
+ISIF = 3
+ISMEAR = -5
+ISPIN = 2
+ISYM = 0
+LORBIT = 11
+LREAL = Auto
+LWAVE = True
+MAGMOM = 3*0.0
+NBANDS = 17
+NELM = 100
+NPAR = 4
+NSW = 0
+PREC = Accurate
+SIGMA = 0.05
+LASPH = True
+LMAXMIX = 4
diff --git a/examples/Create_inputs_example/KPOINTS b/examples/Create_inputs_example/KPOINTS
@@ -0,0 +1,4 @@
+manual
+0
+Gamma
+3 3 3
diff --git a/examples/Create_inputs_example/POSCAR b/examples/Create_inputs_example/POSCAR
@@ -0,0 +1,11 @@
+Cd1 F2
+1.0
+3.363492 0.000000 1.941913
+1.121164 3.171131 1.941913
+0.000000 0.000000 3.883826
+Cd F
+1 2
+direct
+0.000000 0.000000 0.000000 Cd
+0.750000 0.750000 0.750000 F
+0.250000 0.250000 0.250000 F
diff --git a/examples/Create_inputs_example/POTCAR b/examples/Create_inputs_example/POTCAR
diff --git a/examples/Create_inputs_example/README.md b/examples/Create_inputs_example/README.md
@@ -0,0 +1 @@
+Open terminal and simply run `lobsterpy create-inputs` this should generate INCAR.lobsterpy-* and lobsterin.lobsterpy-*which could be used for VASP and lobster runs
diff --git a/lobsterpy/cli.py b/lobsterpy/cli.py
@@ -529,7 +529,10 @@ def get_parser() -> argparse.ArgumentParser:
             user_basis_arg,
             output_parent,
         ],
-        help="Create inputs for lobster computation. It works only with PBE POTCARs.",
+        help="Create inputs for lobster computation. It works only with PBE POTCARs, "
+        "as, currently, only the pbeVASPfit2015 basis fitted to PBE POTCARs in LOBSTER includes "
+        "additional orbitals relevant for the solid-state materials. Please check out our "
+        "publication https://doi.org/10.1002/cplu.202200123 and LOBSTER program manual for more information.",
     )
     subparsers.add_parser(
         "description",

diff --git a/tests/test_data/.pytest-split-durations b/tests/test_data/.pytest-split-durations
diff --git a/tests/test_data/NaCl/POTCAR.gz b/tests/test_data/NaCl/POTCAR.gz
diff --git a/tests/test_data/Test_Input_Generation_Empty/POTCAR b/tests/test_data/Test_Input_Generation_Empty/POTCAR
diff --git a/tests/test_data/Test_Input_Generation_Empty/gz/POTCAR.gz b/tests/test_data/Test_Input_Generation_Empty/gz/POTCAR.gz