From 51a6a7169e8dacddb2c30e54b0d7d41c942b650a Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Tue, 5 Nov 2024 17:34:14 +0100 Subject: [PATCH 1/3] update output files list --- src/atomate2/lobster/files.py | 23 ++++++++++++++++++++--- 1 file changed, 20 insertions(+), 3 deletions(-) diff --git a/src/atomate2/lobster/files.py b/src/atomate2/lobster/files.py index 8cfbb5c640..5775d9e818 100644 --- a/src/atomate2/lobster/files.py +++ b/src/atomate2/lobster/files.py @@ -13,22 +13,39 @@ from pathlib import Path LOBSTEROUTPUT_FILES = [ - "lobsterout", + "BWDF.lobster", + "BWDFCOHP.lobster", "CHARGE.lobster", + "CHARGE.LCFO.lobster", + "COBICAR.lobster", + "COBICAR.LCFO.lobster" "COHPCAR.lobster", + "COHPCAR.LCFO.lobster", "COOPCAR.lobster", + "COOPCAR.LCFO.lobster", "DOSCAR.lobster", + "DOSCAR.LCFO.lobster", "DOSCAR.LSO.lobster", "GROSSPOP.lobster", + "GROSSPOP.LCFO.lobster", + "ICOBILIST.lobster", + "ICOBILIST.LCFO.lobster", "ICOHPLIST.lobster", + "ICOHPLIST.LCFO.lobster", "ICOOPLIST.lobster", + "ICOOPLIST.LCFO.lobster", + "IMOFELIST.lobster", + "LCFO_Fragments.lobster", + "lobsterout", "lobster.out", "projectionData.lobster", + "POLARIZATION.lobster", + "POSCAR.lobster", + "POSCAR.lobster.vasp", "MadelungEnergies.lobster", + "MOFECAR.lobster", "SitePotentials.lobster", "bandOverlaps.lobster", - "ICOBILIST.lobster", - "COBICAR.lobster", ] VASP_OUTPUT_FILES = [ From 2c4caad5a235b2a8fbc86153689ec060fbcb59a0 Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Tue, 5 Nov 2024 17:39:07 +0100 Subject: [PATCH 2/3] add missing , --- src/atomate2/lobster/files.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/lobster/files.py b/src/atomate2/lobster/files.py index 5775d9e818..98d1216001 100644 --- a/src/atomate2/lobster/files.py +++ b/src/atomate2/lobster/files.py @@ -18,7 +18,7 @@ "CHARGE.lobster", "CHARGE.LCFO.lobster", "COBICAR.lobster", - "COBICAR.LCFO.lobster" + "COBICAR.LCFO.lobster", "COHPCAR.lobster", "COHPCAR.LCFO.lobster", "COOPCAR.lobster", From 3e6dbedabd33181a95c7377da29b146aa8976f27 Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Sun, 17 Nov 2024 14:34:46 +0100 Subject: [PATCH 3/3] address reveiw comments --- src/atomate2/lobster/files.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/atomate2/lobster/files.py b/src/atomate2/lobster/files.py index 98d1216001..40c6eba885 100644 --- a/src/atomate2/lobster/files.py +++ b/src/atomate2/lobster/files.py @@ -22,7 +22,6 @@ "COHPCAR.lobster", "COHPCAR.LCFO.lobster", "COOPCAR.lobster", - "COOPCAR.LCFO.lobster", "DOSCAR.lobster", "DOSCAR.LCFO.lobster", "DOSCAR.LSO.lobster", @@ -33,7 +32,6 @@ "ICOHPLIST.lobster", "ICOHPLIST.LCFO.lobster", "ICOOPLIST.lobster", - "ICOOPLIST.LCFO.lobster", "IMOFELIST.lobster", "LCFO_Fragments.lobster", "lobsterout",