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Update lobster task schema #529

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merged 47 commits into from
Nov 16, 2023
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45b3d34
reordered Lobstertask doc keys
naik-aakash Sep 22, 2023
335bb41
Merge branch 'main' into update_lobster_schema
naik-aakash Sep 22, 2023
4522258
temp disable python 3.8 tests and support
naik-aakash Sep 26, 2023
0df7a05
Merge branch 'update_lobster_schema' of github.com:naik-aakash/atomat…
naik-aakash Sep 26, 2023
68297cd
fix typo
naik-aakash Sep 26, 2023
15f71c0
fix conflict dependencies
naik-aakash Sep 26, 2023
4735108
update pymatgen version
naik-aakash Sep 26, 2023
865820e
add cba json save option
naik-aakash Sep 26, 2023
8d8997b
add optional save computational data jsons
naik-aakash Sep 26, 2023
75f92cb
update failing tests
naik-aakash Sep 27, 2023
2376138
refine schemas, add function to read jsons, update tests
naik-aakash Sep 28, 2023
4365ad0
add optional dependencies
naik-aakash Sep 28, 2023
836cefb
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Sep 28, 2023
00ea580
add more documentation, add missing articles
naik-aakash Sep 28, 2023
7c88905
Merge branch 'main' into update_lobster_schema
naik-aakash Oct 2, 2023
9533105
Merge branch 'main' into update_lobster_schema
Zhuoying Oct 10, 2023
3936c65
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 10, 2023
e82f19a
update lobsterpy version
naik-aakash Oct 10, 2023
af3fcc8
add missing docstring, update which_bonds arg to match new lobsterpy …
naik-aakash Oct 10, 2023
584e41c
adapt tests to work without potcars
naik-aakash Oct 10, 2023
12f0e3d
fix linting errors
naik-aakash Oct 13, 2023
9ef718d
Merge branch 'main' into update_lobster_schema
naik-aakash Oct 14, 2023
baa351f
add type hints for coop, cobi and cohp data for lobster schema
naik-aakash Oct 14, 2023
71d3f72
fix failing test coz of renamed variable
naik-aakash Oct 14, 2023
83c111c
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 19, 2023
bbd9ad5
Merge branch 'main' into update_lobster_schema
naik-aakash Oct 20, 2023
cea96b8
fix vasp output files for lobster not being zipped
naik-aakash Oct 20, 2023
2a9da78
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 21, 2023
4e0e925
add convinience class to obtain calc_directory file names as dynamic …
naik-aakash Oct 21, 2023
9f54bec
Adapt schema to use FileNames class to set file paths
naik-aakash Oct 21, 2023
fd6164b
test schema generation from non gzip lobster calc
naik-aakash Oct 21, 2023
2f7e069
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 21, 2023
d3713f8
fix tests
naik-aakash Oct 21, 2023
346b2cb
Merge branch 'update_lobster_schema' of github.com:naik-aakash/atomat…
naik-aakash Oct 21, 2023
58a1c8d
add further models for CalcSummarySummary fields
naik-aakash Oct 22, 2023
46d77e8
add lobster_zip_files as arg > better control on standalone task gene…
naik-aakash Oct 23, 2023
6a40f95
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 23, 2023
9c0a115
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 29, 2023
b994154
remove Filenames class, use monthy.os.path.zpath instead to deal with…
naik-aakash Oct 29, 2023
37f4890
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 30, 2023
f40be93
add missing type hints and more models for dict fields
naik-aakash Oct 30, 2023
a6eab82
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Oct 30, 2023
7465d55
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Nov 1, 2023
289459b
Merge branch 'main' into update_lobster_schema
Zhuoying Nov 8, 2023
5970416
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Nov 8, 2023
2bf9184
fix linting
naik-aakash Nov 8, 2023
202f559
Merge branch 'materialsproject:main' into update_lobster_schema
naik-aakash Nov 9, 2023
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7 changes: 4 additions & 3 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -33,15 +33,15 @@ dependencies = [
"monty",
"numpy",
"pydantic",
"pymatgen>=2023.1.9",
"pymatgen>=2023.9.10",
]

[project.optional-dependencies]
amset = ["amset>=0.4.15", "pydash"]
cclib = ["cclib"]
mp = ["mp-api>=0.27.5"]
phonons = ["phonopy>=1.10.8", "seekpath"]
lobster = ["lobsterpy>=0.3.1"]
lobster = ["lobsterpy>=0.3.2", "ijson>=3.2.2"]
defects = ["dscribe>=1.2.0", "pymatgen-analysis-defects>=2022.11.30"]
forcefields = ["chgnet==0.2.0", "matgl==0.8.3", "quippy-ase==0.9.14"]
docs = [
Expand All @@ -67,7 +67,7 @@ strict = [
"dscribe==2.1.0",
"emmet-core==0.68.0",
"jobflow==0.1.13",
"lobsterpy==0.3.1",
"lobsterpy==0.3.2",
"matgl==0.8.3",
"monty==2023.9.5",
"mp-api==0.35.1",
Expand All @@ -79,6 +79,7 @@ strict = [
"quippy-ase==0.9.14",
"seekpath==2.1.0",
"typing-extensions==4.8.0",
"ijson==3.2.2"
]

[project.scripts]
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