Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Small changes to Lobster classes #2434

Merged
merged 4 commits into from
Feb 15, 2022
Merged

Small changes to Lobster classes #2434

Show file tree
Hide file tree
Changes from 1 commit
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
88dbf90
Small changes lobsterin
JaGeo Feb 15, 2022
dcca8df
Use of Loewdin charges possible
JaGeo Feb 15, 2022
18a4dcb
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 15, 2022
f2caba9
Merge branch 'master' into master
shyuep Feb 15, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Next Next commit
Small changes lobsterin
  • Loading branch information
@JaGeo
JaGeo committed Feb 15, 2022
commit 88dbf90d70c9d7524723ea5a45c7f3f3301da8e7
2 changes: 1 addition & 1 deletion pymatgen/io/lobster/inputs.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -688,7 +688,7 @@ def standard_calculations_from_vasp_files(
# this basis set covers most elements
Lobsterindict["basisSet"] = "pbeVaspFit2015"
# energies around e-fermi
Lobsterindict["COHPstartEnergy"] = -15.0
Lobsterindict["COHPstartEnergy"] = -35.0
Lobsterindict["COHPendEnergy"] = 5.0

if option in [
Expand Down
3 changes: 1 addition & 2 deletions pymatgen/io/lobster/tests/test_lobster.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -109,7 +109,6 @@ def test_attributes(self):
self.assertFalse(self.cobi.are_coops)
self.assertTrue(self.cobi.are_cobis)
self.assertFalse(self.cobi.is_spin_polarized)
print(self.cobi.orb_res_cohp)

def test_energies(self):
efermi_bise = 5.90043
Expand Down Expand Up @@ -1861,7 +1860,7 @@ def test_standard_settings(self):
os.path.join(test_dir_doscar, "POTCAR.Fe3O4"),
option=option,
)
self.assertAlmostEqual(lobsterin1["cohpstartenergy"], -15.0)
self.assertAlmostEqual(lobsterin1["cohpstartenergy"], -35.0)
self.assertAlmostEqual(lobsterin1["cohpendenergy"], 5.0)
self.assertAlmostEqual(lobsterin1["basisset"], "pbeVaspFit2015")
self.assertAlmostEqual(lobsterin1["gaussiansmearingwidth"], 0.1)
Expand Down