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ml_peg/analysis/nebs/li_diffusion/analyse_li_diffusion.py

Lines changed: 3 additions & 1 deletion
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@@ -10,8 +10,10 @@
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from ml_peg.analysis.utils.decorators import build_table, plot_scatter
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from ml_peg.app import APP_ROOT
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from ml_peg.calcs import CALCS_ROOT
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from ml_peg.calcs.models.models import MODELS
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from ml_peg.models.get_models import get_model_names
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from ml_peg.models.models import current_models
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MODELS = get_model_names(current_models)
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CALC_PATH = CALCS_ROOT / "nebs" / "li_diffusion" / "outputs"
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OUT_PATH = APP_ROOT / "data" / "nebs" / "li_diffusion"
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ml_peg/analysis/surfaces/OC157/analyse_OC157.py

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@@ -10,8 +10,10 @@
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from ml_peg.analysis.utils.utils import mae
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from ml_peg.app import APP_ROOT
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from ml_peg.calcs import CALCS_ROOT
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from ml_peg.calcs.models.models import MODELS
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from ml_peg.models.get_models import get_model_names
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from ml_peg.models.models import current_models
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MODELS = get_model_names(current_models)
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CALC_PATH = CALCS_ROOT / "surfaces" / "OC157" / "outputs"
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OUT_PATH = APP_ROOT / "data" / "surfaces" / "OC157"
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ml_peg/analysis/surfaces/S24/analyse_S24.py

Lines changed: 3 additions & 1 deletion
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@@ -9,8 +9,10 @@
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from ml_peg.analysis.utils.utils import mae
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from ml_peg.app import APP_ROOT
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from ml_peg.calcs import CALCS_ROOT
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from ml_peg.calcs.models.models import MODELS
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from ml_peg.models.get_models import get_model_names
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from ml_peg.models.models import current_models
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MODELS = get_model_names(current_models)
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CALC_PATH = CALCS_ROOT / "surfaces" / "S24" / "outputs"
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OUT_PATH = APP_ROOT / "data" / "surfaces" / "S24"
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ml_peg/analysis/surfaces/elemental_slab_oxygen_adsorption/analyse_elemental_slab_oxygen_adsorption.py

Lines changed: 3 additions & 1 deletion
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@@ -9,8 +9,10 @@
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from ml_peg.analysis.utils.utils import mae
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from ml_peg.app import APP_ROOT
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from ml_peg.calcs import CALCS_ROOT
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from ml_peg.calcs.models.models import MODELS
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from ml_peg.models.get_models import get_model_names
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from ml_peg.models.models import current_models
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15+
MODELS = get_model_names(current_models)
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CALC_PATH = CALCS_ROOT / "surfaces" / "elemental_slab_oxygen_adsorption" / "outputs"
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OUT_PATH = APP_ROOT / "data" / "surfaces" / "elemental_slab_oxygen_adsorption"
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ml_peg/app/nebs/li_diffusion/app_li_diffusion.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -12,7 +12,7 @@
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struct_from_scatter,
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)
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from ml_peg.app.utils.load import read_plot
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from ml_peg.calcs.models.models import MODELS
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from ml_peg.models.models import MODELS
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BENCHMARK_NAME = "Li diffusion"
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DATA_PATH = APP_ROOT / "data" / "nebs" / "li_diffusion"

ml_peg/app/surfaces/OC157/app_OC157.py

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Original file line numberDiff line numberDiff line change
@@ -13,7 +13,7 @@
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struct_from_scatter,
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)
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from ml_peg.app.utils.load import read_plot
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from ml_peg.calcs.models.models import MODELS
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from ml_peg.models.models import MODELS
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BENCHMARK_NAME = "OC157"
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DATA_PATH = APP_ROOT / "data" / "surfaces" / "OC157"

ml_peg/app/surfaces/S24/app_S24.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -12,7 +12,7 @@
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struct_from_scatter,
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)
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from ml_peg.app.utils.load import read_plot
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from ml_peg.calcs.models.models import MODELS
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from ml_peg.models.models import MODELS
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BENCHMARK_NAME = "S24"
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DATA_PATH = APP_ROOT / "data" / "surfaces" / "S24"

ml_peg/app/surfaces/elemental_slab_oxygen_adsorption/app_elemental_slab_oxygen_adsorption.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -12,7 +12,7 @@
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struct_from_scatter,
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)
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from ml_peg.app.utils.load import read_plot
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from ml_peg.calcs.models.models import MODELS
15+
from ml_peg.models.models import MODELS
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BENCHMARK_NAME = "Elemental Slab Oxygen Adsorption"
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DATA_PATH = APP_ROOT / "data" / "surfaces" / "elemental_slab_oxygen_adsorption"

ml_peg/calcs/models/models.py

Lines changed: 0 additions & 271 deletions
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