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Merge pull request #10 from usnistgov/develop
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Develop
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@wines1
wines1 authored Jan 16, 2025
2 parents 3aefc03 + 0b9d201 commit e2c4887
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36 changes: 2 additions & 34 deletions chipsff/input_optim.json → chipsff/example_inputs/input_defect.json
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Expand Up @@ -4,35 +4,16 @@
"properties_to_calculate": [
"relax_structure",
"calculate_ev_curve",
"calculate_elastic_tensor"
"analyze_defects"
],
"bulk_relaxation_settings": {
"bulk_relaxation_settings": {
"filter_type": "ExpCellFilter",
"relaxation_settings": {
"fmax": 0.05,
"steps": 200,
"constant_volume": false
}
},
"phonon_settings": {
"dim": [2, 2, 2],
"distance": 0.2
},
"use_conventional_cell": true,
"surface_settings": {
"indices_list": [
[0, 1, 0],
[0,0,1]
],
"layers": 4,
"vacuum": 18,
"relaxation_settings": {
"fmax": 0.05,
"steps": 200,
"constant_volume": true
},
"filter_type": "ExpCellFilter"
},
"defect_settings": {
"generate_settings": {
"on_conventional_cell": true,
Expand All @@ -45,18 +26,5 @@
"constant_volume": true
},
"filter_type": "ExpCellFilter"
},
"phonon3_settings": {
"dim": [2, 2, 2],
"distance": 0.2
},
"md_settings": {
"dt": 1,
"temp0": 35,
"nsteps0": 10,
"temp1": 200,
"nsteps1": 20,
"taut": 20,
"min_size": 10.0
}
}
26 changes: 26 additions & 0 deletions chipsff/example_inputs/input_md_melt_quench.json
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{
"jid_list":["JVASP-8184", "JVASP-10591", "JVASP-8118", "JVASP-8003", "JVASP-1222", "JVASP-106363", "JVASP-1109", "JVASP-96", "JVASP-20092", "JVASP-30", "JVASP-1372", "JVASP-23", "JVASP-105410", "JVASP-36873", "JVASP-113", "JVASP-7836", "JVASP-861", "JVASP-9117", "JVASP-108770", "JVASP-9147", "JVASP-1180", "JVASP-10703", "JVASP-79522", "JVASP-21211", "JVASP-1195", "JVASP-8082", "JVASP-1186", "JVASP-802", "JVASP-8559", "JVASP-14968", "JVASP-43367", "JVASP-22694", "JVASP-3510", "JVASP-36018", "JVASP-90668", "JVASP-110231", "JVASP-149916", "JVASP-1103", "JVASP-1177", "JVASP-1115", "JVASP-1112", "JVASP-25", "JVASP-10037", "JVASP-103127", "JVASP-813", "JVASP-1067", "JVASP-825", "JVASP-14616", "JVASP-111005", "JVASP-1002", "JVASP-99732", "JVASP-54", "JVASP-133719", "JVASP-1183", "JVASP-62940", "JVASP-14970", "JVASP-34674", "JVASP-107", "JVASP-58349", "JVASP-110", "JVASP-1915", "JVASP-816", "JVASP-867", "JVASP-34249", "JVASP-1216", "JVASP-32", "JVASP-1201", "JVASP-2376", "JVASP-18983", "JVASP-943", "JVASP-104764", "JVASP-39", "JVASP-10036", "JVASP-1312", "JVASP-8554", "JVASP-1174", "JVASP-8158", "JVASP-131", "JVASP-36408", "JVASP-85478", "JVASP-972", "JVASP-106686", "JVASP-1008", "JVASP-4282", "JVASP-890", "JVASP-1192", "JVASP-91", "JVASP-104", "JVASP-963", "JVASP-1189", "JVASP-149871", "JVASP-5224", "JVASP-41", "JVASP-1240", "JVASP-1408", "JVASP-1023", "JVASP-1029", "JVASP-149906", "JVASP-1327", "JVASP-29539", "JVASP-19780", "JVASP-85416", "JVASP-9166", "JVASP-1198"],
"calculator_types": ["alignn_ff","chgnet"],
"properties_to_calculate": [
"relax_structure",
"general_melter",
"calculate_rdf"
],
"bulk_relaxation_settings": {
"filter_type": "ExpCellFilter",
"relaxation_settings": {
"fmax": 0.05,
"steps": 200,
"constant_volume": false
}
},
"md_settings": {
"dt": 1,
"temp0": 6000,
"nsteps0": 100,
"temp1": 300,
"nsteps1": 100,
"taut": 20,
"min_size": 10.0
}
}
5 changes: 5 additions & 0 deletions chipsff/example_inputs/input_mlearn.json
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{
"mlearn_elements": ["Si","Ge","Cu","Ni","Li","Mo"],
"calculator_type": "chgnet",
"properties_to_calculate": ["compare_mlearn_forces"]
}
17 changes: 17 additions & 0 deletions chipsff/example_inputs/input_optim.json
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{
"jid_list":["JVASP-8184", "JVASP-10591", "JVASP-8118", "JVASP-8003", "JVASP-1222", "JVASP-106363", "JVASP-1109", "JVASP-96", "JVASP-20092", "JVASP-30", "JVASP-1372", "JVASP-23", "JVASP-105410", "JVASP-36873", "JVASP-113", "JVASP-7836", "JVASP-861", "JVASP-9117", "JVASP-108770", "JVASP-9147", "JVASP-1180", "JVASP-10703", "JVASP-79522", "JVASP-21211", "JVASP-1195", "JVASP-8082", "JVASP-1186", "JVASP-802", "JVASP-8559", "JVASP-14968", "JVASP-43367", "JVASP-22694", "JVASP-3510", "JVASP-36018", "JVASP-90668", "JVASP-110231", "JVASP-149916", "JVASP-1103", "JVASP-1177", "JVASP-1115", "JVASP-1112", "JVASP-25", "JVASP-10037", "JVASP-103127", "JVASP-813", "JVASP-1067", "JVASP-825", "JVASP-14616", "JVASP-111005", "JVASP-1002", "JVASP-99732", "JVASP-54", "JVASP-133719", "JVASP-1183", "JVASP-62940", "JVASP-14970", "JVASP-34674", "JVASP-107", "JVASP-58349", "JVASP-110", "JVASP-1915", "JVASP-816", "JVASP-867", "JVASP-34249", "JVASP-1216", "JVASP-32", "JVASP-1201", "JVASP-2376", "JVASP-18983", "JVASP-943", "JVASP-104764", "JVASP-39", "JVASP-10036", "JVASP-1312", "JVASP-8554", "JVASP-1174", "JVASP-8158", "JVASP-131", "JVASP-36408", "JVASP-85478", "JVASP-972", "JVASP-106686", "JVASP-1008", "JVASP-4282", "JVASP-890", "JVASP-1192", "JVASP-91", "JVASP-104", "JVASP-963", "JVASP-1189", "JVASP-149871", "JVASP-5224", "JVASP-41", "JVASP-1240", "JVASP-1408", "JVASP-1023", "JVASP-1029", "JVASP-149906", "JVASP-1327", "JVASP-29539", "JVASP-19780", "JVASP-85416", "JVASP-9166", "JVASP-1198"],
"calculator_types": ["alignn_ff","chgnet"],
"properties_to_calculate": [
"relax_structure",
"calculate_ev_curve",
"calculate_elastic_tensor"
],
"bulk_relaxation_settings": {
"filter_type": "ExpCellFilter",
"relaxation_settings": {
"fmax": 0.05,
"steps": 200,
"constant_volume": false
}
}
}
20 changes: 20 additions & 0 deletions chipsff/example_inputs/input_phonon.json
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{
"jid_list":["JVASP-8184", "JVASP-10591", "JVASP-8118", "JVASP-8003", "JVASP-1222", "JVASP-106363", "JVASP-1109", "JVASP-96", "JVASP-20092", "JVASP-30", "JVASP-1372", "JVASP-23", "JVASP-105410", "JVASP-36873", "JVASP-113", "JVASP-7836", "JVASP-861", "JVASP-9117", "JVASP-108770", "JVASP-9147", "JVASP-1180", "JVASP-10703", "JVASP-79522", "JVASP-21211", "JVASP-1195", "JVASP-8082", "JVASP-1186", "JVASP-802", "JVASP-8559", "JVASP-14968", "JVASP-43367", "JVASP-22694", "JVASP-3510", "JVASP-36018", "JVASP-90668", "JVASP-110231", "JVASP-149916", "JVASP-1103", "JVASP-1177", "JVASP-1115", "JVASP-1112", "JVASP-25", "JVASP-10037", "JVASP-103127", "JVASP-813", "JVASP-1067", "JVASP-825", "JVASP-14616", "JVASP-111005", "JVASP-1002", "JVASP-99732", "JVASP-54", "JVASP-133719", "JVASP-1183", "JVASP-62940", "JVASP-14970", "JVASP-34674", "JVASP-107", "JVASP-58349", "JVASP-110", "JVASP-1915", "JVASP-816", "JVASP-867", "JVASP-34249", "JVASP-1216", "JVASP-32", "JVASP-1201", "JVASP-2376", "JVASP-18983", "JVASP-943", "JVASP-104764", "JVASP-39", "JVASP-10036", "JVASP-1312", "JVASP-8554", "JVASP-1174", "JVASP-8158", "JVASP-131", "JVASP-36408", "JVASP-85478", "JVASP-972", "JVASP-106686", "JVASP-1008", "JVASP-4282", "JVASP-890", "JVASP-1192", "JVASP-91", "JVASP-104", "JVASP-963", "JVASP-1189", "JVASP-149871", "JVASP-5224", "JVASP-41", "JVASP-1240", "JVASP-1408", "JVASP-1023", "JVASP-1029", "JVASP-149906", "JVASP-1327", "JVASP-29539", "JVASP-19780", "JVASP-85416", "JVASP-9166", "JVASP-1198"],
"calculator_types": ["alignn_ff","chgnet"],
"properties_to_calculate": [
"relax_structure",
"run_phonon_analysis"
],
"bulk_relaxation_settings": {
"filter_type": "ExpCellFilter",
"relaxation_settings": {
"fmax": 0.05,
"steps": 200,
"constant_volume": false
}
},
"phonon_settings": {
"dim": [2, 2, 2],
"distance": 0.2
}
}
6 changes: 6 additions & 0 deletions chipsff/example_inputs/input_scaling.json
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@@ -0,0 +1,6 @@
{
"scaling_test": true,
"scaling_numbers": [1, 5,10,15,20],
"scaling_element": "Cu",
"scaling_calculators": ["alignn_ff","chgnet"]
}
31 changes: 31 additions & 0 deletions chipsff/example_inputs/input_surface.json
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{
"jid_list":["JVASP-8184", "JVASP-10591", "JVASP-8118", "JVASP-8003", "JVASP-1222", "JVASP-106363", "JVASP-1109", "JVASP-96", "JVASP-20092", "JVASP-30", "JVASP-1372", "JVASP-23", "JVASP-105410", "JVASP-36873", "JVASP-113", "JVASP-7836", "JVASP-861", "JVASP-9117", "JVASP-108770", "JVASP-9147", "JVASP-1180", "JVASP-10703", "JVASP-79522", "JVASP-21211", "JVASP-1195", "JVASP-8082", "JVASP-1186", "JVASP-802", "JVASP-8559", "JVASP-14968", "JVASP-43367", "JVASP-22694", "JVASP-3510", "JVASP-36018", "JVASP-90668", "JVASP-110231", "JVASP-149916", "JVASP-1103", "JVASP-1177", "JVASP-1115", "JVASP-1112", "JVASP-25", "JVASP-10037", "JVASP-103127", "JVASP-813", "JVASP-1067", "JVASP-825", "JVASP-14616", "JVASP-111005", "JVASP-1002", "JVASP-99732", "JVASP-54", "JVASP-133719", "JVASP-1183", "JVASP-62940", "JVASP-14970", "JVASP-34674", "JVASP-107", "JVASP-58349", "JVASP-110", "JVASP-1915", "JVASP-816", "JVASP-867", "JVASP-34249", "JVASP-1216", "JVASP-32", "JVASP-1201", "JVASP-2376", "JVASP-18983", "JVASP-943", "JVASP-104764", "JVASP-39", "JVASP-10036", "JVASP-1312", "JVASP-8554", "JVASP-1174", "JVASP-8158", "JVASP-131", "JVASP-36408", "JVASP-85478", "JVASP-972", "JVASP-106686", "JVASP-1008", "JVASP-4282", "JVASP-890", "JVASP-1192", "JVASP-91", "JVASP-104", "JVASP-963", "JVASP-1189", "JVASP-149871", "JVASP-5224", "JVASP-41", "JVASP-1240", "JVASP-1408", "JVASP-1023", "JVASP-1029", "JVASP-149906", "JVASP-1327", "JVASP-29539", "JVASP-19780", "JVASP-85416", "JVASP-9166", "JVASP-1198"],
"calculator_types": ["alignn_ff", "chgnet"],
"properties_to_calculate": [
"relax_structure",
"calculate_ev_curve",
"analyze_surfaces"
],
"bulk_relaxation_settings": {
"filter_type": "ExpCellFilter",
"relaxation_settings": {
"fmax": 0.05,
"steps": 200,
"constant_volume": false
}
},
"surface_settings": {
"indices_list": [
[0, 1, 0],
[0,0,1]
],
"layers": 4,
"vacuum": 18,
"relaxation_settings": {
"fmax": 0.05,
"steps": 200,
"constant_volume": true
},
"filter_type": "ExpCellFilter"
}
}

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