From 4c372dd18b9d4266ae578e13ac19843e102d93e5 Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 26 Feb 2024 16:12:04 +0100 Subject: [PATCH 1/9] extend help in cli for create inputs --- lobsterpy/cli.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/lobsterpy/cli.py b/lobsterpy/cli.py index c1198d78..e877af14 100644 --- 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 pbeVASPfit2015 basis in LOBSTER includes additional orbitals relevant for " + "the solid state materials. Please check our publication https://doi.org/10.1002/cplu.202200123 " + "and LOBSTER program manual for more information.", ) subparsers.add_parser( "description", From 6e7e5afacfbb0edd6953457914df401cda6d3bc1 Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 26 Feb 2024 16:15:47 +0100 Subject: [PATCH 2/9] add more explanation for the limitation of create-inputs --- README.md | 3 ++- lobsterpy/cli.py | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index cb769479..a80762ac 100644 --- 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, INCAR files. It will allow to test for different basis sets that are available in Lobster. Currently only available for PBE_54 POTCARs. As currently only pbeVASPfit2015 basis 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 * **Further help?** diff --git a/lobsterpy/cli.py b/lobsterpy/cli.py index e877af14..e619e037 100644 --- a/lobsterpy/cli.py +++ b/lobsterpy/cli.py @@ -531,7 +531,7 @@ def get_parser() -> argparse.ArgumentParser: ], help="Create inputs for lobster computation. It works only with PBE POTCARs. " "As currently only pbeVASPfit2015 basis in LOBSTER includes additional orbitals relevant for " - "the solid state materials. Please check our publication https://doi.org/10.1002/cplu.202200123 " + "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( From ef68720282e5d74ca31c18e0aec862279346877f Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 26 Feb 2024 16:16:08 +0100 Subject: [PATCH 3/9] update test durations file --- tests/test_data/.pytest-split-durations | 261 ++++++++++++------------ 1 file changed, 132 insertions(+), 129 deletions(-) diff --git a/tests/test_data/.pytest-split-durations b/tests/test_data/.pytest-split-durations index 959dd73a..22c7512e 100644 --- a/tests/test_data/.pytest-split-durations +++ b/tests/test_data/.pytest-split-durations @@ -1,136 +1,139 @@ { - "tests/cli/test_cli.py::TestCLI::test_calc_quality_summary_k3sb": 5.953356406884268, - "tests/cli/test_cli.py::TestCLI::test_calc_quality_summary_nacl": 13.861339168157429, - "tests/cli/test_cli.py::TestCLI::test_cli_automatic_analysis_error": 0.030439625959843397, - 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"tests/structuregraph/test_graph.py::TestGraph::test_graph_cdf_all": 8.179428783070762, + "tests/structuregraph/test_graph.py::TestGraph::test_graph_cdf_close_fermi": 7.854074476053938, + "tests/structuregraph/test_graph.py::TestGraph::test_graph_exceptions": 0.0059823490446433425, + "tests/structuregraph/test_graph.py::TestGraph::test_graph_nacl_all": 9.117148350051139, + "tests/structuregraph/test_graph.py::TestGraph::test_graph_nacl_cation_anion": 8.590150102972984, + "tests/structuregraph/test_graph.py::TestGraph::test_graph_nacl_close_fermi": 8.744633668044116, + "tests/structuregraph/test_graph.py::TestGraph::test_graph_nacl_without_add_data": 8.816564304986969 } \ No newline at end of file From 4513bc91f4d93aa03e2053bd88909dd1fb134e69 Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 26 Feb 2024 16:43:01 +0100 Subject: [PATCH 4/9] add create-inputs examples --- examples/Create_inputs_example/INCAR | 21 + examples/Create_inputs_example/KPOINTS | 4 + examples/Create_inputs_example/POSCAR | 11 + examples/Create_inputs_example/POTCAR | 4828 ++++++++++++++++++++++ examples/Create_inputs_example/README.md | 1 + 5 files changed, 4865 insertions(+) create mode 100644 examples/Create_inputs_example/INCAR create mode 100644 examples/Create_inputs_example/KPOINTS create mode 100644 examples/Create_inputs_example/POSCAR create mode 100644 examples/Create_inputs_example/POTCAR create mode 100644 examples/Create_inputs_example/README.md diff --git a/examples/Create_inputs_example/INCAR b/examples/Create_inputs_example/INCAR new file mode 100644 index 00000000..cee0475f --- /dev/null +++ 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 new file mode 100644 index 00000000..b2552f64 --- /dev/null +++ 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 new file mode 100644 index 00000000..a91cba5a --- /dev/null +++ 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 new file mode 100644 index 00000000..031ce417 --- /dev/null +++ b/examples/Create_inputs_example/POTCAR @@ -0,0 +1,4828 @@ +PAW_PBE Cd 06Sep2000 + 12.0000000000000 + parameters from PSCTR are: + VRHFIN =Cd : s2 d10 + LEXCH = PE + EATOM = 1293.1815 eV, 95.0462 Ry + + TITEL = PAW_PBE Cd 06Sep2000 ; FAKE + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 112.411; ZVAL = 12.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A) + ENMAX = 274.336; ENMIN = 205.752 eV + RCLOC = 2.054 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 456.106 + DEXC = 0.000 + RMAX = 2.358 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.450 radius for radial grids + RDEPT = 1.955 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -26519.7817 2.0000 + 2 0 0.50 -3936.9612 2.0000 + 2 1 1.50 -3532.2230 6.0000 + 3 0 0.50 -733.7908 2.0000 + 3 1 1.50 -601.0792 6.0000 + 3 2 2.50 -393.5307 10.0000 + 4 0 0.50 -105.8977 2.0000 + 4 1 1.50 -66.9488 6.0000 + 4 2 2.50 -11.7331 10.0000 + 5 0 0.50 -5.6592 2.0000 + 5 1 0.50 -1.3606 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -11.7331479 23 2.300 + 2 -13.0937305 23 2.300 + 0 -5.6591502 23 2.300 + 0 -1.5561433 23 2.300 + 1 -2.7211652 23 2.300 + 1 8.3548275 23 2.300 +Error from kinetic energy argument (eV) +NDATA = 33 +STEP = 19.977 0.139 +138.0 83.0 38.0 106.0 51.0 233.0 190.0 90.0 +58.0 243.0 67.0 62.0 191.0 145.0 9.0 133.0 +221.0 90.0 179.0 93.0 83.0 198.0 170.0 64.0 +69.0 62.0 139.0 125.0 65.1 114.6 10.2 39.4 +50.0 58.5 10.7 12.7 45.9 20.0 12.3 10.6 +10.9 15.8 5.2 7.48 4.97 0.98 3.08 2.77 +1.32 1.047 0.219 0.912 0.561 0.7668262 0.6876182 0.2188141 +0.8482315 0.812012 0.7348203 0.6741134 0.2966687 0.9932022 0.6533406 0.3582088 +0.4508352 0.7690627 0.8491199 0.2413267 0.8466123 0.2809309 0.2060329 0.1205657 +0.4234421 0.6392979 0.9806357 0.9110098 0.7486778 0.4012779 0.7281503 0.0094388 +0.3137995 0.1424602 0.8012108 0.8726998 0.2385883 0.3492837 0.0466874 0.575931 +0.1811924 0.1490524 0.3793316 0.7551441 0.9012255 0.8482364 0.6510707 0.613858 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0.2745610867221166 +0.9088553193270452 1.130030794078584 0.8670793604337989 1.448628666370474 0.7048589063831009 +0.6414746926439197 1.388672503402506 1.8019278395081413 0.8035540895312503 1.9397460623554936 +1.733973907593505 0.9648459003100662 0.9147087117033776 1.2629129832036208 0.7678303796688138 +1.9436881365309384 1.2657138368845389 0.573526707135322 0.1659895437776411 0.780318577759721 +0.8831925818256701 0.3653153854419308 0.3597588621524344 0.9798326662615064 0.5051264304005574 +0.2062697030857176 0.9943485192936734 0.9622747621036178 0.902956687408368 0.4836579656034665 +0.3659943146497948 0.6275002185979526 0.5499900705349613 0.9045192088404562 0.1019739054361258 +0.2576035234401479 0.3640124921257016 0.288899004130087 0.2265224648018036 0.9375571811391434 +0.047421418793431 0.7078207398135626 0.1652177305239367 +End of Dataset +PAW_PBE F 08Apr2002 + 7.00000000000000 + parameters from PSCTR are: + VRHFIN =F: s2p5 + LEXCH = PE + EATOM = 659.6475 eV, 48.4827 Ry + + TITEL = PAW_PBE F 08Apr2002 ; FAKE + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 18.998; ZVAL = 7.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.500; RWIGS = 0.794 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 613.614 + RMAX = 1.555 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.539 radius for radial grids + RDEPT = 1.299 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -663.3661 2.0000 + 2 0 0.50 -29.8995 2.0000 + 2 1 0.50 -11.1114 5.0000 + 3 2 1.50 -10.8847 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -29.8995018 23 1.200 + 0 -9.5240782 23 1.200 + 1 -11.1113914 23 1.520 + 1 1.3605826 23 1.520 + 2 -10.8846608 7 1.500 +Error from kinetic energy argument (eV) +NDATA = 22 +STEP = 14.214 0.192 +268.0 152.0 81.0 271.0 293.0 182.0 79.0 80.0 +208.0 248.0 66.0 57.0 258.0 217.0 1.0 197.0 +42.0 144.0 191.0 88.0 95.0 152.0 194.0 180.0 +147.0 10.0 58.0 24.0 115.8 97.8 18.4 68.8 +102.8 13.0 54.6 44.0 52.6 46.4 17.8 36.5 +0.2 7.8 18.5 31.2 0.5 26.2 4.9 20.5 +2.3 6.49 11.37 1.13 2.0 5.05 1.89 2.64 +0.49 0.29 1.185 0.757 0.346 0.878 0.883 0.8766632 +0.9789028 0.9206754 0.6571008 0.6294128 0.1744162 0.8358019 0.5355455 0.7925312 +0.785065 0.013334 0.4787366 0.4473236 0.3445189 0.6677615 0.2642783 0.6723066 +0.3614388 0.7849487 0.2687864 0.0961135 0.1489288 0.6966561 0.6746668 0.8644091 +0.9475879 0.4633037 0.9566836 0.8180069 0.9121269 0.4186301 0.4228584 0.3578444 +0.4403885 0.8941556 0.2012431 0.8846946 +END of PSCTR-controll parameters +local part +124.230167589049 +1.854280537116 33.1027434754 35.904712373225 10.587785554913 28.746415777971 +32.76695948407 28.101900220973 16.411253545337 8.668432714837 26.526536502842 +32.566549931042 35.554321207369 12.438462834132 15.115812743764 35.518711730724 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of Dataset diff --git a/examples/Create_inputs_example/README.md b/examples/Create_inputs_example/README.md new file mode 100644 index 00000000..abb45364 --- /dev/null +++ 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 \ No newline at end of file From b6ece099c842b215433388462876b0e5478cf5ba Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 26 Feb 2024 16:43:26 +0100 Subject: [PATCH 5/9] replace potcars with scrambled potcars in tests --- tests/test_data/NaCl/POTCAR.gz | Bin 146458 -> 179871 bytes .../Test_Input_Generation_Empty/POTCAR | 9500 ++++++++--------- .../Test_Input_Generation_Empty/gz/POTCAR.gz | Bin 156648 -> 191544 bytes 3 files changed, 4750 insertions(+), 4750 deletions(-) diff --git a/tests/test_data/NaCl/POTCAR.gz b/tests/test_data/NaCl/POTCAR.gz index 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zeQ*U>+=t^f|NJVC5j;-ZT)bOpC^_qs9w1a;-YMV%RxKZHMBWBqA zaIHbXvfY`v5=7KQ&b+$u$A%>;kM-15m8$kWtH0~2zdQNe$?s0y#y|e{_kaGU|M=(s Y@Rxu2%Rm41U;gwz0T785Lj5WR0KT*&e*gdg diff --git a/tests/test_data/Test_Input_Generation_Empty/POTCAR b/tests/test_data/Test_Input_Generation_Empty/POTCAR index 5fca8ba4..031ce417 100644 --- a/tests/test_data/Test_Input_Generation_Empty/POTCAR +++ b/tests/test_data/Test_Input_Generation_Empty/POTCAR @@ -1,18 +1,18 @@ - PAW_PBE Cd 06Sep2000 +PAW_PBE Cd 06Sep2000 12.0000000000000 parameters from PSCTR are: VRHFIN =Cd : s2 d10 LEXCH = PE EATOM = 1293.1815 eV, 95.0462 Ry - TITEL = PAW_PBE Cd 06Sep2000 + TITEL = PAW_PBE Cd 06Sep2000 ; FAKE LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius - POMASS = 112.411; ZVAL = 12.000 mass and valenz + POMASS = 112.411; ZVAL = 12.000 mass and valenz RCORE = 2.300 outmost cutoff radius - RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A) - ENMAX = 274.336; ENMIN = 205.752 eV + RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A) + ENMAX = 274.336; ENMIN = 205.752 eV RCLOC = 2.054 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP @@ -46,2532 +46,2532 @@ 0 -1.5561433 23 2.300 1 -2.7211652 23 2.300 1 8.3548275 23 2.300 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 208. 207. 206. 203. 202. 200. 197. 196. - 192. 189. 187. 184. 180. 176. 171. 167. - 162. 158. 153. 145. 140. 134. 126. 121. - 116. 108. 99.5 94.3 86.5 79.0 71.8 64.9 - 58.3 52.0 46.2 40.8 34.2 29.7 24.4 20.8 - 16.7 13.2 10.2 7.82 5.86 4.31 3.10 1.98 - 1.34 0.796 0.451 0.281 0.156 0.958E-01 0.691E-01 0.641E-01 - 0.637E-01 0.620E-01 0.562E-01 0.469E-01 0.360E-01 0.258E-01 0.175E-01 0.110E-01 - 0.798E-02 0.656E-02 0.628E-02 0.621E-02 0.576E-02 0.494E-02 0.373E-02 0.260E-02 - 0.179E-02 0.138E-02 0.124E-02 0.122E-02 0.116E-02 0.989E-03 0.732E-03 0.527E-03 - 0.392E-03 0.349E-03 0.342E-03 0.316E-03 0.256E-03 0.187E-03 0.141E-03 0.123E-03 - 0.120E-03 0.109E-03 0.840E-04 0.630E-04 0.520E-04 0.502E-04 0.456E-04 0.358E-04 - 0.268E-04 0.240E-04 0.229E-04 0.193E-04 +Error from kinetic energy argument (eV) +NDATA = 33 +STEP = 19.977 0.139 +138.0 83.0 38.0 106.0 51.0 233.0 190.0 90.0 +58.0 243.0 67.0 62.0 191.0 145.0 9.0 133.0 +221.0 90.0 179.0 93.0 83.0 198.0 170.0 64.0 +69.0 62.0 139.0 125.0 65.1 114.6 10.2 39.4 +50.0 58.5 10.7 12.7 45.9 20.0 12.3 10.6 +10.9 15.8 5.2 7.48 4.97 0.98 3.08 2.77 +1.32 1.047 0.219 0.912 0.561 0.7668262 0.6876182 0.2188141 +0.8482315 0.812012 0.7348203 0.6741134 0.2966687 0.9932022 0.6533406 0.3582088 +0.4508352 0.7690627 0.8491199 0.2413267 0.8466123 0.2809309 0.2060329 0.1205657 +0.4234421 0.6392979 0.9806357 0.9110098 0.7486778 0.4012779 0.7281503 0.0094388 +0.3137995 0.1424602 0.8012108 0.8726998 0.2385883 0.3492837 0.0466874 0.575931 +0.1811924 0.1490524 0.3793316 0.7551441 0.9012255 0.8482364 0.6510707 0.613858 +0.8698021 0.6203824 0.0186447 0.6938121 END of PSCTR-controll parameters - local part - 81.2582175088937 - 0.18551600E+03 0.18547180E+03 0.18533936E+03 0.18511887E+03 0.18481072E+03 - 0.18441543E+03 0.18393367E+03 0.18336622E+03 0.18271402E+03 0.18197813E+03 - 0.18115969E+03 0.18026001E+03 0.17928046E+03 0.17822254E+03 0.17708785E+03 - 0.17587811E+03 0.17459511E+03 0.17324077E+03 0.17181710E+03 0.17032621E+03 - 0.16877028E+03 0.16715162E+03 0.16547258E+03 0.16373562E+03 0.16194324E+03 - 0.16009803E+03 0.15820261E+03 0.15625967E+03 0.15427192E+03 0.15224212E+03 - 0.15017306E+03 0.14806754E+03 0.14592838E+03 0.14375843E+03 0.14156052E+03 - 0.13933751E+03 0.13709222E+03 0.13482750E+03 0.13254614E+03 0.13025095E+03 - 0.12794469E+03 0.12563008E+03 0.12330981E+03 0.12098653E+03 0.11866283E+03 - 0.11634125E+03 0.11402427E+03 0.11171431E+03 0.10941371E+03 0.10712476E+03 - 0.10484967E+03 0.10259056E+03 0.10034948E+03 0.98128407E+02 0.95929214E+02 - 0.93753697E+02 0.91603557E+02 0.89480406E+02 0.87385760E+02 0.85321041E+02 - 0.83287576E+02 0.81286597E+02 0.79319237E+02 0.77386536E+02 0.75489436E+02 - 0.73628786E+02 0.71805341E+02 0.70019760E+02 0.68272612E+02 0.66564375E+02 - 0.64895436E+02 0.63266097E+02 0.61676571E+02 0.60126990E+02 0.58617405E+02 - 0.57147787E+02 0.55718034E+02 0.54327970E+02 0.52977349E+02 0.51665860E+02 - 0.50393129E+02 0.49158723E+02 0.47962150E+02 0.46802867E+02 0.45680281E+02 - 0.44593753E+02 0.43542600E+02 0.42526101E+02 0.41543499E+02 0.40594005E+02 - 0.39676801E+02 0.38791044E+02 0.37935869E+02 0.37110395E+02 0.36313723E+02 - 0.35544945E+02 0.34803144E+02 0.34087396E+02 0.33396775E+02 0.32730356E+02 - 0.32087216E+02 0.31466437E+02 0.30867108E+02 0.30288329E+02 0.29729214E+02 - 0.29188889E+02 0.28666496E+02 0.28161198E+02 0.27672176E+02 0.27198632E+02 - 0.26739793E+02 0.26294907E+02 0.25863249E+02 0.25444119E+02 0.25036844E+02 - 0.24640777E+02 0.24255301E+02 0.23879823E+02 0.23513783E+02 0.23156648E+02 - 0.22807911E+02 0.22467098E+02 0.22133759E+02 0.21807476E+02 0.21487857E+02 - 0.21174536E+02 0.20867175E+02 0.20565461E+02 0.20269108E+02 0.19977853E+02 - 0.19691456E+02 0.19409699E+02 0.19132388E+02 0.18859347E+02 0.18590422E+02 - 0.18325477E+02 0.18064392E+02 0.17807066E+02 0.17553411E+02 0.17303355E+02 - 0.17056838E+02 0.16813813E+02 0.16574242E+02 0.16338100E+02 0.16105367E+02 - 0.15876033E+02 0.15650093E+02 0.15427549E+02 0.15208408E+02 0.14992679E+02 - 0.14780376E+02 0.14571513E+02 0.14366107E+02 0.14164176E+02 0.13965735E+02 - 0.13770802E+02 0.13579391E+02 0.13391514E+02 0.13207182E+02 0.13026402E+02 - 0.12849178E+02 0.12675509E+02 0.12505392E+02 0.12338818E+02 0.12175776E+02 - 0.12016247E+02 0.11860210E+02 0.11707639E+02 0.11558503E+02 0.11412764E+02 - 0.11270383E+02 0.11131313E+02 0.10995504E+02 0.10862902E+02 0.10733448E+02 - 0.10607078E+02 0.10483725E+02 0.10363320E+02 0.10245789E+02 0.10131055E+02 - 0.10019039E+02 0.99096601E+01 0.98028337E+01 0.96984750E+01 0.95964974E+01 - 0.94968131E+01 0.93993337E+01 0.93039703E+01 0.92106338E+01 0.91192356E+01 - 0.90296876E+01 0.89419026E+01 0.88557946E+01 0.87712792E+01 0.86882739E+01 - 0.86066980E+01 0.85264733E+01 0.84475242E+01 0.83697774E+01 0.82931628E+01 - 0.82176133E+01 0.81430649E+01 0.80694568E+01 0.79967319E+01 0.79248363E+01 - 0.78537200E+01 0.77833366E+01 0.77136434E+01 0.76446014E+01 0.75761753E+01 - 0.75083335E+01 0.74410483E+01 0.73742951E+01 0.73080531E+01 0.72423048E+01 - 0.71770358E+01 0.71122350E+01 0.70478943E+01 0.69840084E+01 0.69205747E+01 - 0.68575933E+01 0.67950667E+01 0.67329996E+01 0.66713986E+01 0.66102724E+01 - 0.65496313E+01 0.64894870E+01 0.64298525E+01 0.63707416E+01 0.63121692E+01 - 0.62541508E+01 0.61967023E+01 0.61398398E+01 0.60835796E+01 0.60279379E+01 - 0.59729308E+01 0.59185738E+01 0.58648820E+01 0.58118699E+01 0.57595510E+01 - 0.57079379E+01 0.56570423E+01 0.56068744E+01 0.55574433E+01 0.55087566E+01 - 0.54608207E+01 0.54136402E+01 0.53672183E+01 0.53215567E+01 0.52766554E+01 - 0.52325130E+01 0.51891264E+01 0.51464908E+01 0.51046001E+01 0.50634466E+01 - 0.50230208E+01 0.49833122E+01 0.49443084E+01 0.49059961E+01 0.48683604E+01 - 0.48313854E+01 0.47950539E+01 0.47593480E+01 0.47242486E+01 0.46897361E+01 - 0.46557900E+01 0.46223893E+01 0.45895126E+01 0.45571381E+01 0.45252438E+01 - 0.44938074E+01 0.44628066E+01 0.44322194E+01 0.44020235E+01 0.43721972E+01 - 0.43427192E+01 0.43135685E+01 0.42847249E+01 0.42561686E+01 0.42278808E+01 - 0.41998435E+01 0.41720396E+01 0.41444528E+01 0.41170680E+01 0.40898711E+01 - 0.40628491E+01 0.40359900E+01 0.40092831E+01 0.39827187E+01 0.39562886E+01 - 0.39299854E+01 0.39038031E+01 0.38777370E+01 0.38517834E+01 0.38259398E+01 - 0.38002049E+01 0.37745784E+01 0.37490611E+01 0.37236548E+01 0.36983620E+01 - 0.36731864E+01 0.36481321E+01 0.36232043E+01 0.35984087E+01 0.35737515E+01 - 0.35492395E+01 0.35248801E+01 0.35006810E+01 0.34766500E+01 0.34527953E+01 - 0.34291254E+01 0.34056486E+01 0.33823732E+01 0.33593075E+01 0.33364595E+01 - 0.33138370E+01 0.32914476E+01 0.32692983E+01 0.32473958E+01 0.32257462E+01 - 0.32043552E+01 0.31832279E+01 0.31623688E+01 0.31417815E+01 0.31214694E+01 - 0.31014347E+01 0.30816792E+01 0.30622038E+01 0.30430085E+01 0.30240927E+01 - 0.30054551E+01 0.29870933E+01 0.29690046E+01 0.29511852E+01 0.29336307E+01 - 0.29163362E+01 0.28992961E+01 0.28825041E+01 0.28659534E+01 0.28496367E+01 - 0.28335463E+01 0.28176739E+01 0.28020111E+01 0.27865488E+01 0.27712779E+01 - 0.27561889E+01 0.27412724E+01 0.27265187E+01 0.27119182E+01 0.26974612E+01 - 0.26831381E+01 0.26689397E+01 0.26548567E+01 0.26408802E+01 0.26270015E+01 - 0.26132125E+01 0.25995050E+01 0.25858717E+01 0.25723055E+01 0.25587997E+01 - 0.25453484E+01 0.25319460E+01 0.25185877E+01 0.25052690E+01 0.24919864E+01 - 0.24787367E+01 0.24655174E+01 0.24523268E+01 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-0.24164788E+02 -0.19525835E+02 -0.15083175E+02 -0.10892026E+02 - -0.70006648E+01 -0.34497397E+01 -0.27175158E+00 0.25092722E+01 0.48779162E+01 - 0.68273275E+01 0.83589838E+01 0.94822892E+01 0.10214012E+02 0.10577582E+02 - 0.10602266E+02 0.10322245E+02 0.97756223E+01 0.90033773E+01 0.80483041E+01 - 0.69539510E+01 0.57635914E+01 0.45192478E+01 0.32607915E+01 0.20251363E+01 - 0.84554365E+00 -0.24894970E+00 -0.12339702E+01 -0.20901084E+01 -0.28030788E+01 - -0.33637422E+01 -0.37679944E+01 -0.40165312E+01 -0.41145008E+01 -0.40710582E+01 - -0.38988372E+01 -0.36133592E+01 -0.32323968E+01 -0.27753117E+01 -0.22623870E+01 - Real Space Part - 0.00000000E+00 -0.41791097E+00 -0.16684040E+01 -0.37417820E+01 -0.66219571E+01 - -0.10286562E+02 -0.14707105E+02 -0.19849164E+02 -0.25672631E+02 -0.32131984E+02 - -0.39176607E+02 -0.46751144E+02 -0.54795884E+02 -0.63247183E+02 -0.72037911E+02 - -0.81097930E+02 -0.90354592E+02 -0.99733259E+02 -0.10915784E+03 -0.11855135E+03 - -0.12783645E+03 -0.13693604E+03 -0.14577384E+03 -0.15427491E+03 -0.16236627E+03 - -0.16997744E+03 -0.17704097E+03 -0.18349298E+03 -0.18927369E+03 -0.19432787E+03 - -0.19860532E+03 -0.20206128E+03 -0.20465683E+03 -0.20635926E+03 -0.20714235E+03 - -0.20698665E+03 -0.20587971E+03 -0.20381625E+03 -0.20079827E+03 -0.19683511E+03 - -0.19194350E+03 -0.18614748E+03 -0.17947831E+03 -0.17197432E+03 -0.16368069E+03 - -0.15464917E+03 -0.14493777E+03 -0.13461037E+03 -0.12373627E+03 -0.11238973E+03 - -0.10064940E+03 -0.88597767E+02 -0.76320503E+02 -0.63905821E+02 -0.51443756E+02 - -0.39025438E+02 -0.26742336E+02 -0.14685469E+02 -0.29446106E+01 0.83925164E+01 - 0.19241059E+02 0.29519846E+02 0.39152193E+02 0.48066700E+02 0.56198020E+02 - 0.63487611E+02 0.69884454E+02 0.75345727E+02 0.79837443E+02 0.83335029E+02 - 0.85823859E+02 0.87299721E+02 0.87769210E+02 0.87250056E+02 0.85771376E+02 - 0.83373861E+02 0.80109837E+02 0.76043269E+02 0.71249712E+02 0.65816066E+02 - 0.59840355E+02 0.53431348E+02 0.46708067E+02 0.39799307E+02 0.32842914E+02 - 0.25985033E+02 0.19378522E+02 0.13189826E+02 0.74167307E+01 0.20057686E+01 - -0.28691397E+01 -0.70323950E+01 -0.10305410E+02 -0.12510035E+02 -0.13470590E+02 - -0.13009611E+02 -0.10954714E+02 -0.72855023E+01 -0.99065162E+00 0.00000000E+00 - Non local Part - 0 2 1.24796353482947 - 3.67000020019082 5.68874817708163 5.68874817708163 - 8.82147862415911 - Reciprocal Space Part - 0.26340178E+02 0.25504139E+02 0.23012739E+02 0.18915772E+02 0.13295025E+02 - 0.62625045E+01 -0.20419923E+01 -0.11453891E+02 -0.21787385E+02 -0.32839413E+02 - -0.44393986E+02 -0.56226760E+02 -0.68109746E+02 -0.79816052E+02 -0.91124551E+02 - -0.10182436E+03 -0.11171905E+03 -0.12063047E+03 -0.12840211E+03 -0.13490195E+03 - -0.14002474E+03 -0.14369362E+03 -0.14586112E+03 -0.14650947E+03 -0.14565029E+03 - -0.14332360E+03 -0.13959629E+03 -0.13455997E+03 -0.12832841E+03 -0.12103447E+03 - -0.11282681E+03 -0.10386622E+03 -0.94321903E+02 -0.84367652E+02 -0.74178018E+02 - -0.63924638E+02 -0.53772736E+02 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Real Space Part - -0.32435604E+03 -0.32424442E+03 -0.32390956E+03 -0.32335154E+03 -0.32257049E+03 - -0.32156658E+03 -0.32034006E+03 -0.31889121E+03 -0.31722042E+03 -0.31532815E+03 - -0.31321493E+03 -0.31088142E+03 -0.30832838E+03 -0.30555669E+03 -0.30256738E+03 - -0.29936164E+03 -0.29594082E+03 -0.29230645E+03 -0.28846028E+03 -0.28440426E+03 - -0.28014059E+03 -0.27567172E+03 -0.27100036E+03 -0.26612951E+03 -0.26106250E+03 - -0.25580294E+03 -0.25035481E+03 -0.24472242E+03 -0.23891047E+03 -0.23292402E+03 - -0.22676854E+03 -0.22044989E+03 -0.21397438E+03 -0.20734872E+03 -0.20058006E+03 - -0.19367600E+03 -0.18664460E+03 -0.17949435E+03 -0.17223422E+03 -0.16487361E+03 - -0.15742240E+03 -0.14989089E+03 -0.14228987E+03 -0.13463052E+03 -0.12692450E+03 - -0.11918383E+03 -0.11142100E+03 -0.10364883E+03 -0.95880558E+02 -0.88129751E+02 - -0.80410315E+02 -0.72736465E+02 -0.65122700E+02 -0.57583775E+02 -0.50134673E+02 - -0.42790575E+02 -0.35566827E+02 -0.28478906E+02 -0.21542388E+02 -0.14772905E+02 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0.58640291E+02 - 0.53679840E+02 0.48747668E+02 0.43853024E+02 0.39005321E+02 0.34214118E+02 - 0.29489101E+02 0.24840061E+02 0.20276874E+02 0.15809480E+02 0.11447855E+02 - 0.72019927E+01 0.30818753E+01 -0.90254953E+00 -0.47413955E+01 -0.84248640E+01 - -0.11943271E+02 -0.15287073E+02 -0.18446896E+02 -0.21413563E+02 -0.24178120E+02 - -0.26731862E+02 -0.29066364E+02 -0.31173506E+02 -0.33045497E+02 -0.34674905E+02 - -0.36054679E+02 -0.37178174E+02 -0.38039177E+02 -0.38631928E+02 -0.38951141E+02 - -0.38992027E+02 -0.38750313E+02 -0.38222260E+02 -0.37404679E+02 -0.36294940E+02 - -0.34891044E+02 -0.33191919E+02 -0.31194054E+02 -0.28971882E+02 -0.26627056E+02 - -0.24163399E+02 -0.21585325E+02 -0.18896700E+02 -0.16101723E+02 -0.13205242E+02 - -0.10210263E+02 -0.71203506E+01 -0.40035793E+01 -0.48863844E+00 0.00000000E+00 - Non local Part - 1 2 1.24796353482947 - 6.69844231679087 7.58330508131087 7.58330508131087 - 8.51931719043808 - Reciprocal Space Part - 0.00000000E+00 0.77512254E+00 0.15054831E+01 0.21474915E+01 0.26598709E+01 - 0.30047408E+01 0.31486133E+01 0.30632772E+01 0.27265484E+01 0.21228667E+01 - 0.12437253E+01 0.87921968E-01 -0.13383746E+01 -0.30217424E+01 -0.49418058E+01 - -0.70717081E+01 -0.93787439E+01 -0.11825135E+02 -0.14368928E+02 -0.16964995E+02 - -0.19566102E+02 -0.22124029E+02 -0.24590704E+02 -0.26919330E+02 -0.29065468E+02 - -0.30988060E+02 -0.32650359E+02 -0.34020744E+02 -0.35073412E+02 -0.35788912E+02 - -0.36154535E+02 -0.36164522E+02 -0.35820122E+02 -0.35129468E+02 -0.34107305E+02 - -0.32774558E+02 -0.31157767E+02 -0.29288400E+02 -0.27202067E+02 -0.24937647E+02 - -0.22536373E+02 -0.20040868E+02 -0.17494182E+02 -0.14938848E+02 -0.12415970E+02 - -0.99643758E+01 -0.76198480E+01 -0.54144548E+01 -0.33759878E+01 -0.15275227E+01 - 0.11289250E+00 0.15324172E+01 0.27234668E+01 0.36836322E+01 0.44154792E+01 - 0.49262342E+01 0.52273722E+01 0.53341179E+01 0.52648790E+01 0.50406274E+01 - 0.46842469E+01 0.42198664E+01 0.36721953E+01 0.30658800E+01 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0.9464695112027536 0.5619039218314243 +0.279885735328941 0.5137249949197428 0.4689846988789004 0.0872354996423226 0.3372803068452239 +0.8918398638359872 0.1687633491418753 0.354702321011583 0.3926636120971508 0.2976447431860413 +0.2418543388176154 0.3349439601529022 0.890309836797337 0.2985229827539595 0.0815445357844391 +0.4524114358483164 0.4537464850975953 0.7452567623384004 0.4193595680003402 0.4209432651139184 +0.4094268791368245 0.9546457507957264 0.753068214772926 0.321749150343616 0.2745610867221166 +0.9088553193270452 1.130030794078584 0.8670793604337989 1.448628666370474 0.7048589063831009 +0.6414746926439197 1.388672503402506 1.8019278395081413 0.8035540895312503 1.9397460623554936 +1.733973907593505 0.9648459003100662 0.9147087117033776 1.2629129832036208 0.7678303796688138 +1.9436881365309384 1.2657138368845389 0.573526707135322 0.1659895437776411 0.780318577759721 +0.8831925818256701 0.3653153854419308 0.3597588621524344 0.9798326662615064 0.5051264304005574 +0.2062697030857176 0.9943485192936734 0.9622747621036178 0.902956687408368 0.4836579656034665 +0.3659943146497948 0.6275002185979526 0.5499900705349613 0.9045192088404562 0.1019739054361258 +0.2576035234401479 0.3640124921257016 0.288899004130087 0.2265224648018036 0.9375571811391434 +0.047421418793431 0.7078207398135626 0.1652177305239367 +End of Dataset +PAW_PBE F 08Apr2002 7.00000000000000 parameters from PSCTR are: VRHFIN =F: s2p5 LEXCH = PE EATOM = 659.6475 eV, 48.4827 Ry - TITEL = PAW_PBE F 08Apr2002 + TITEL = PAW_PBE F 08Apr2002 ; FAKE LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius - POMASS = 18.998; ZVAL = 7.000 mass and valenz + POMASS = 18.998; ZVAL = 7.000 mass and valenz RCORE = 1.520 outmost cutoff radius - RWIGS = 1.500; RWIGS = 0.794 wigner-seitz radius (au A) - ENMAX = 400.000; ENMIN = 300.000 eV + RWIGS = 1.500; RWIGS = 0.794 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP @@ -2595,2234 +2595,2234 @@ END of PSCTR-controll parameters 1 -11.1113914 23 1.520 1 1.3605826 23 1.520 2 -10.8846608 7 1.500 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 215. 212. 211. 207. 206. 202. 199. 197. - 193. 189. 187. 183. 179. 175. 170. 166. - 161. 157. 152. 146. 141. 137. 130. 126. - 121. 115. 108. 104. 98.0 92.1 86.3 80.7 - 75.3 70.2 65.2 60.5 54.6 50.3 45.1 41.4 - 36.8 32.6 28.7 25.2 22.0 19.1 16.6 13.7 - 11.7 9.58 7.75 6.49 5.16 4.05 2.99 2.29 - 1.73 1.21 0.832 0.558 0.367 0.236 0.151 0.907E-01 - 0.615E-01 0.435E-01 0.353E-01 0.317E-01 0.295E-01 0.276E-01 0.247E-01 0.211E-01 - 0.173E-01 0.135E-01 0.997E-02 0.755E-02 0.567E-02 0.452E-02 0.381E-02 0.343E-02 - 0.308E-02 0.270E-02 0.227E-02 0.177E-02 0.134E-02 0.102E-02 0.833E-03 0.740E-03 - 0.706E-03 0.671E-03 0.599E-03 0.499E-03 0.373E-03 0.276E-03 0.214E-03 0.191E-03 - 0.189E-03 0.185E-03 0.165E-03 0.134E-03 +Error from kinetic energy argument (eV) +NDATA = 22 +STEP = 14.214 0.192 +268.0 152.0 81.0 271.0 293.0 182.0 79.0 80.0 +208.0 248.0 66.0 57.0 258.0 217.0 1.0 197.0 +42.0 144.0 191.0 88.0 95.0 152.0 194.0 180.0 +147.0 10.0 58.0 24.0 115.8 97.8 18.4 68.8 +102.8 13.0 54.6 44.0 52.6 46.4 17.8 36.5 +0.2 7.8 18.5 31.2 0.5 26.2 4.9 20.5 +2.3 6.49 11.37 1.13 2.0 5.05 1.89 2.64 +0.49 0.29 1.185 0.757 0.346 0.878 0.883 0.8766632 +0.9789028 0.9206754 0.6571008 0.6294128 0.1744162 0.8358019 0.5355455 0.7925312 +0.785065 0.013334 0.4787366 0.4473236 0.3445189 0.6677615 0.2642783 0.6723066 +0.3614388 0.7849487 0.2687864 0.0961135 0.1489288 0.6966561 0.6746668 0.8644091 +0.9475879 0.4633037 0.9566836 0.8180069 0.9121269 0.4186301 0.4228584 0.3578444 +0.4403885 0.8941556 0.2012431 0.8846946 END of PSCTR-controll parameters - local part - 122.832189257630 - 0.25090202E+02 0.25090478E+02 0.25086782E+02 0.25080622E+02 0.25072000E+02 - 0.25060915E+02 0.25047367E+02 0.25031354E+02 0.25012870E+02 0.24991910E+02 - 0.24968463E+02 0.24942515E+02 0.24914050E+02 0.24883048E+02 0.24849487E+02 - 0.24813339E+02 0.24774576E+02 0.24733168E+02 0.24689080E+02 0.24642276E+02 - 0.24592717E+02 0.24540362E+02 0.24485165E+02 0.24427080E+02 0.24366054E+02 - 0.24302033E+02 0.24234960E+02 0.24164772E+02 0.24091405E+02 0.24014790E+02 - 0.23934857E+02 0.23851531E+02 0.23764737E+02 0.23674396E+02 0.23580428E+02 - 0.23482751E+02 0.23381282E+02 0.23275937E+02 0.23166632E+02 0.23053282E+02 - 0.22935804E+02 0.22814114E+02 0.22688130E+02 0.22557775E+02 0.22422970E+02 - 0.22283642E+02 0.22139723E+02 0.21991149E+02 0.21837859E+02 0.21679801E+02 - 0.21516929E+02 0.21349202E+02 0.21176589E+02 0.20999068E+02 0.20816623E+02 - 0.20629250E+02 0.20436954E+02 0.20239753E+02 0.20037672E+02 0.19830751E+02 - 0.19619042E+02 0.19402607E+02 0.19181522E+02 0.18955876E+02 0.18725772E+02 - 0.18491324E+02 0.18252660E+02 0.18009923E+02 0.17763266E+02 0.17512858E+02 - 0.17258879E+02 0.17001522E+02 0.16740993E+02 0.16477510E+02 0.16211302E+02 - 0.15942607E+02 0.15671677E+02 0.15398771E+02 0.15124158E+02 0.14848114E+02 - 0.14570924E+02 0.14292879E+02 0.14014274E+02 0.13735411E+02 0.13456594E+02 - 0.13178130E+02 0.12900329E+02 0.12623499E+02 0.12347950E+02 0.12073988E+02 - 0.11801919E+02 0.11532042E+02 0.11264654E+02 0.11000045E+02 0.10738497E+02 - 0.10480285E+02 0.10225675E+02 0.99749224E+01 0.97282726E+01 0.94859588E+01 - 0.92482015E+01 0.90152082E+01 0.87871720E+01 0.85642717E+01 0.83466706E+01 - 0.81345163E+01 0.79279402E+01 0.77270571E+01 0.75319649E+01 0.73427448E+01 - 0.71594605E+01 0.69821585E+01 0.68108684E+01 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zb|FxYq!OZcj669wg|)n6kmCr{j^P!u0{so4mM2ucB-y49Ib7Hup)X@y4`(kZiHBQ! zw`3WI9t$dKE64HXu&>e^rc#v^4$m)~tY+ApdB+U^0N}Myp#)ZkbL$hVQX7xK!}Ks* zI`WAT>|+gX0rYDRcirT;&YB&JTbcQZ)JJe9l};|~w;np70nB`KeT8s8r4AL^fE>!D zK6IQ3xA!Lz+GM6hwA4Z;NUGt-)Z#D@HekT*rA#P?RQLrz26^l|J$x-2Xce-78Fd+X^n?+A`x5MwqUTT4MnglXJl1q2xU9 zjFQ5+w Date: Mon, 26 Feb 2024 16:45:07 +0100 Subject: [PATCH 6/9] Update README.md Co-authored-by: J. George --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index a80762ac..12351eb5 100644 --- a/README.md +++ b/README.md @@ -62,7 +62,7 @@ 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. As currently only pbeVASPfit2015 basis in LOBSTER includes additional orbitals relevant for the solid state materials. Please + ``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 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 From c2db763696ff27cf449892298f434fbc00feb94b Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Mon, 26 Feb 2024 16:45:18 +0100 Subject: [PATCH 7/9] Update lobsterpy/cli.py Co-authored-by: J. George --- lobsterpy/cli.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/lobsterpy/cli.py b/lobsterpy/cli.py index e619e037..6431ac25 100644 --- a/lobsterpy/cli.py +++ b/lobsterpy/cli.py @@ -529,9 +529,9 @@ def get_parser() -> argparse.ArgumentParser: user_basis_arg, output_parent, ], - help="Create inputs for lobster computation. It works only with PBE POTCARs. " - "As currently only pbeVASPfit2015 basis in LOBSTER includes additional orbitals relevant for " - "the solid state materials. Please check out our publication https://doi.org/10.1002/cplu.202200123 " + 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( From 0fe372672526b58945ba148ebefabac3c2f0f71d Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 26 Feb 2024 16:48:52 +0100 Subject: [PATCH 8/9] fix linting failure --- lobsterpy/cli.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/lobsterpy/cli.py b/lobsterpy/cli.py index 6431ac25..d1fdf068 100644 --- a/lobsterpy/cli.py +++ b/lobsterpy/cli.py @@ -530,9 +530,9 @@ def get_parser() -> argparse.ArgumentParser: output_parent, ], 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.", + "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", From 54fc711bfb7648ff34bf86f66d4d6393aba77f96 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Mon, 26 Feb 2024 16:52:41 +0100 Subject: [PATCH 9/9] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 12351eb5..ff110240 100644 --- a/README.md +++ b/README.md @@ -62,7 +62,7 @@ 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, 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 includes additional orbitals relevant to solid-state materials. Please + ``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