Merge pull request #781 from MichaelWolloch/Fix-SCAN-INCARs-to-have-L…

…ELF-=-False Fixes reference INCARs for MPSCANRelaxSet calculations to correspond …
hackingmaterials · Aug 21, 2023 · 1c1eb93 · 1c1eb93
2 parents 52608a1 + 3440d3d
commit 1c1eb93
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Showing 10 changed files with 10 additions and 12 deletions.
diff --git a/.circleci/config.yml b/.circleci/config.yml
@@ -8,16 +8,15 @@ jobs:
     steps:
       - checkout
       - restore_cache:
-          key: deps-{{ checksum "requirements-ci.txt" }}-{{ checksum "setup.py" }}
+          key: deps-{{ checksum "setup.py" }}
       - run:
           name: Install dependencies
           command: |
             export PATH=$HOME/miniconda3/bin:$PATH
             conda create --name test_env python=3.8
             source activate test_env
             conda install -c conda-forge openbabel gcc_linux-64
-            pip install -r requirements-ci.txt
-            pip install .
+            pip install .[complete]
           no_output_timeout: 1h
       - run:
           name: pytest

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -26,7 +26,6 @@ jobs:
           cache: pip
           cache-dependency-path: |
             setup.py
-            requirements-ci.txt
           python-version: 3.8
 
       - name: Install OpenBabel

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_Al/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_Al/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_LiF/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_LiF/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.44
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.44
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_LiH/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_LiH/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.34292160173571584
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto