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Fixes reference INCARs for MPSCANRelaxSet calculations to correspond … #781

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Merged
merged 3 commits into from
Aug 21, 2023
Merged

Fixes reference INCARs for MPSCANRelaxSet calculations to correspond … #781

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174e0b7
Fixes reference INCARs for MPSCANRelaxSet calculations to correspond …
MichaelWolloch Aug 17, 2023
7adc24d
removed reference to deleted requirements-ci.txt file from CI test.yml
MichaelWolloch Aug 17, 2023
3440d3d
removing dependency on requirement-ci.txt for circleCI.
MichaelWolloch Aug 18, 2023
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5 changes: 2 additions & 3 deletions .circleci/config.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -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
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1 change: 0 additions & 1 deletion .github/workflows/test.yml
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Expand Up @@ -26,7 +26,6 @@ jobs:
cache: pip
cache-dependency-path: |
setup.py
requirements-ci.txt
python-version: 3.8

- name: Install OpenBabel
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2 changes: 1 addition & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR
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Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.22
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
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2 changes: 1 addition & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.22
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
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2 changes: 1 addition & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.22
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
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2 changes: 1 addition & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.22
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
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2 changes: 1 addition & 1 deletion atomate/vasp/test_files/SCAN_structure_optimization_Al/inputs/INCAR
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.22
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
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2 changes: 1 addition & 1 deletion atomate/vasp/test_files/SCAN_structure_optimization_LiF/inputs/INCAR
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.44
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
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2 changes: 1 addition & 1 deletion atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.44
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
Expand Down
2 changes: 1 addition & 1 deletion atomate/vasp/test_files/SCAN_structure_optimization_LiH/inputs/INCAR
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ KSPACING = 0.34292160173571584
LAECHG = True
LASPH = True
LCHARG = True
LELF = True
LELF = False
LMIXTAU = True
LORBIT = 11
LREAL = Auto
Expand Down