diff --git a/.circleci/config.yml b/.circleci/config.yml index b07fa52af..8cbdba9d8 100644 --- a/.circleci/config.yml +++ b/.circleci/config.yml @@ -8,7 +8,7 @@ jobs: steps: - checkout - restore_cache: - key: deps-{{ checksum "requirements-ci.txt" }}-{{ checksum "setup.py" }} + key: deps-{{ checksum "setup.py" }} - run: name: Install dependencies command: | @@ -16,8 +16,7 @@ jobs: 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 index 907004d2d..ce22bba3f 100644 --- 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 index f0b5f5321..31842c870 100644 --- 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 index 8724bcafa..0dca3a0ce 100644 --- 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 index 8724bcafa..0dca3a0ce 100644 --- 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 index c12f95252..938fa06ae 100644 --- 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 index eb5ceef25..a6231ca61 100644 --- 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 index a0798ccb1..93c67cb40 100644 --- 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 index 458e8e7d4..9c6e578fb 100644 --- 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 index 09829e706..4b8138ad9 100644 --- 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