added DOSCAR.LSO.lobster file attribute to Lobsterout, updated tests (#…

…2795)

* added DOSCAR.LSO.lobster file attribute to Lobsterout, updated corresponding tests

* updated test

Co-authored-by: anaik <anaik@sv2218.zit.bam.de>

pymatgen/io/lobster/outputs.py

@@ -706,6 +706,9 @@ class Lobsterout:
       .. attribute: has_doscar
         Boolean, indicates that DOSCAR.lobster is present
 
+      .. attribute: has_doscar_lso
+        Boolean, indicates that DOSCAR.LSO.lobster is present
+
       .. attribute: has_projection
         Boolean, indicates that projectionData.lobster is present
 
@@ -802,6 +805,9 @@ def __init__(self, filename="lobsterout"):
         self.info_lines = infos
 
         self.has_doscar = "writing DOSCAR.lobster..." in data and "SKIPPING writing DOSCAR.lobster..." not in data
+        self.has_doscar_lso = (
+            "writing DOSCAR.LSO.lobster..." in data and "SKIPPING writing DOSCAR.LSO.lobster..." not in data
+        )
         self.has_cohpcar = (
             "writing COOPCAR.lobster and ICOOPLIST.lobster..." in data
             and "SKIPPING writing COOPCAR.lobster and ICOOPLIST.lobster..." not in data
@@ -853,6 +859,7 @@ def get_doc(self):
         LobsterDict["info_lines"] = self.info_lines
 
         LobsterDict["has_doscar"] = self.has_doscar
+        LobsterDict["has_doscar_lso"] = self.has_doscar_lso
         LobsterDict["has_cohpcar"] = self.has_cohpcar
         LobsterDict["has_coopcar"] = self.has_coopcar
         LobsterDict["has_cobicar"] = self.has_cobicar

pymatgen/io/lobster/tests/test_lobster.py

@@ -966,6 +966,9 @@ def setUp(self):
         self.lobsterout_cobi_madelung = Lobsterout(
             filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "cohp", "lobsterout_cobi_madelung")
         )
+        self.lobsterout_doscar_lso = Lobsterout(
+            filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "cohp", "lobsterout_doscar_lso")
+        )
 
         # TODO: implement skipping madelung/cobi
         self.lobsterout_skipping_cobi_madelung = Lobsterout(
@@ -1404,6 +1407,9 @@ def testattributes(self):
         self.assertEqual(self.lobsterout_cobi_madelung.has_cobicar, True)
         self.assertEqual(self.lobsterout_cobi_madelung.has_cohpcar, True)
         self.assertEqual(self.lobsterout_cobi_madelung.has_madelung, True)
+        self.assertFalse(self.lobsterout_cobi_madelung.has_doscar_lso)
+
+        self.assertTrue(self.lobsterout_doscar_lso.has_doscar_lso)
 
         self.assertEqual(self.lobsterout_skipping_cobi_madelung.has_cobicar, False)
         self.assertEqual(self.lobsterout_skipping_cobi_madelung.has_madelung, False)
@@ -1451,6 +1457,7 @@ def test_get_doc(self):
                 "the PAW bands from 21 and upwards will be ignored.",
             ],
             "has_doscar": True,
+            "has_doscar_lso": False,
             "has_cohpcar": True,
             "has_coopcar": True,
             "has_charge": True,

test_files/cohp/lobsterout_doscar_lso

@@ -0,0 +1,42 @@
+LOBSTER v4.1.0 (g++ 7.5.0)
+Copyright (C) 2021 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
+All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, P. C. Mueller, A. L. Tchougreeff and R. Dronskowski
+starting on host i01r05c05s01 on 2022-12-31 at 20:16:21 CET using 48 threads
+detecting used PAW program... VASP
+initializing PW system...
+initializing Augmentations...
+recommended basis functions:
+C 2p 2s 
+initializing LCAO system...
+setting up local basis functions...
+ C (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
+INFO: There are more PAW bands than local basis functions available.
+INFO: To prevent trouble in orthonormalization and Hamiltonian reconstruction
+INFO: the PAW bands from 9 and upwards will be ignored.
+setting up CO interactions... found 472 interactions.
+projecting...
+calculating overlaps...
+post-processing projection...
+saving projection to projectionData.lobster...
+spillings for spin channel 1
+abs. total  spilling:   8.93%
+abs. charge spilling:   0.98%
+
+spillings for spin channel 2
+abs. total  spilling:   8.93%
+abs. charge spilling:   0.98%
+
+calculating pDOS...
+writing DOSCAR.lobster...
+writing COOPCAR.lobster and ICOOPLIST.lobster...
+calculating pCOHPs...
+writing COHPCAR.lobster and ICOHPLIST.lobster...
+calculating orthonormalized pDOS...
+writing DOSCAR.LSO.lobster...
+writing COBICAR.lobster and ICOBILIST.lobster...
+writing CHARGE.lobster and GROSSPOP.lobster...
+calculating Madelung energies...
+writing SitePotentials.lobster and MadelungEnergies.lobster...
+finished in 0 h 22 min 39 s 233 ms of wall time
+            9 h 35 min 32 s 590 ms of user time
+            0 h  0 min  9 s 260 ms of sys  time