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SOF-7451: update bash, python, jupyterlab versions enum #321

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1 change: 0 additions & 1 deletion .husky/pre-commit
Original file line number Diff line number Diff line change
Expand Up @@ -28,4 +28,3 @@ npx lint-staged --allow-empty
npm run lint:fix
npm run transpile
#git add dist/js

3 changes: 2 additions & 1 deletion dist/js/schema/software_directory/scripting/jupyter_lab.json
Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,8 @@
},
"version": {
"enum": [
"0.33.12"
"0.33.12",
"4.3.0"
],
"description": "Application version. e.g. 5.3.5",
"type": "string"
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12 changes: 11 additions & 1 deletion dist/js/schema/software_directory/scripting/python.json
Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,17 @@
"version": {
"enum": [
"2.7.5",
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We may consider cleaning up legacy versions.

"3.6.1"
"3.6.12",
"3.7.9",
"3.8.6",
"3.9.1",
"3.9.20",
"3.10.13",
"3.10.15",
"3.11.10",
"3.12.7",
"anaconda3-5.2.0",
"anaconda3-2024.10-1"
],
"description": "Application version. e.g. 5.3.5",
"type": "string"
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3 changes: 2 additions & 1 deletion dist/js/schema/software_directory/scripting/shell.json
Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,8 @@
},
"version": {
"enum": [
"4.2.46"
"4.2.46",
"5.1.8"
],
"description": "Application version. e.g. 5.3.5",
"type": "string"
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2 changes: 1 addition & 1 deletion dist/js/schemas.json

Large diffs are not rendered by default.

6 changes: 3 additions & 3 deletions dist/js/types.d.ts
Original file line number Diff line number Diff line change
Expand Up @@ -22874,7 +22874,7 @@ export interface JupyterLabApplicationSchema {
/**
* Application version. e.g. 5.3.5
*/
version?: "0.33.12";
version?: "0.33.12" | "4.3.0";
exec?: "jupyter";
/**
* The short name of the application. e.g. qe
Expand Down Expand Up @@ -22943,7 +22943,7 @@ export interface PythonProgramingLanguageSchema {
/**
* Application version. e.g. 5.3.5
*/
version?: "2.7.5" | "3.6.1";
version?: "2.7.5" | "3.6.12" | "3.7.9" | "3.8.6" | "3.9.1" | "3.9.20" | "3.10.13" | "3.10.15" | "3.11.10" | "3.12.7" | "anaconda3-5.2.0" | "anaconda3-2024.10-1";
exec?: "python";
/**
* Optional arguments passed to the Python script
Expand Down Expand Up @@ -23024,7 +23024,7 @@ export interface ShellScriptingLanguageSchema {
/**
* Application version. e.g. 5.3.5
*/
version?: "4.2.46";
version?: "4.2.46" | "5.1.8";
exec?: "sh" | "bash" | "zsh" | "csh";
/**
* Optional arguments passed to the Shell script
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3 changes: 2 additions & 1 deletion schema/software_directory/scripting/jupyter-lab.json
Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,8 @@
},
"version": {
"enum": [
"0.33.12"
"0.33.12",
"4.3.0"
]
},
"exec": {
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12 changes: 11 additions & 1 deletion schema/software_directory/scripting/python.json
Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,17 @@
"version": {
"enum": [
"2.7.5",
"3.6.1"
"3.6.12",
"3.7.9",
"3.8.6",
"3.9.1",
"3.9.20",
"3.10.13",
"3.10.15",
"3.11.10",
"3.12.7",
"anaconda3-5.2.0",
"anaconda3-2024.10-1"
]
},
"exec": {
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3 changes: 2 additions & 1 deletion schema/software_directory/scripting/shell.json
Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,8 @@
},
"version": {
"enum": [
"4.2.46"
"4.2.46",
"5.1.8"
]
},
"exec": {
Expand Down
2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/examples.py

Large diffs are not rendered by default.

4 changes: 2 additions & 2 deletions src/py/mat3ra/esse/data/properties.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
import json
PROPERTIES_MANIFEST = json.loads(json.dumps({'convergence_ionic': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/workflow/convergence/ionic', 'isMonitor': True}, 'convergence_electronic': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/workflow/convergence/electronic', 'isMonitor': True}, 'pressure': {'defaults': {'units': 'kbar'}, 'schemaId': 'properties-directory/scalar/pressure', 'isResult': True}, 'total_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/total-energy', 'isResult': True}, 'surface_energy': {'defaults': {'units': 'eV/A^2'}, 'schemaId': 'properties-directory/scalar/surface-energy', 'isResult': True}, 'fermi_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/fermi-energy', 'isResult': True}, 'total_force': {'defaults': {'units': 'eV/angstrom'}, 'schemaId': 'properties-directory/scalar/total-force', 'isResult': True}, 'zero_point_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/zero-point-energy', 'isResult': True}, 'reaction_energy_barrier': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/reaction-energy-barrier', 'isResult': True}, 'electron_affinity': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/electron-affinity', 'isResult': True}, 'ionization_potential': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/ionization-potential', 'isResult': True}, 'valence_band_offset': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/valence-band-offset'}, 'phonon_dos': {'defaults': {'xAxis': {'label': 'frequency', 'units': 'cm-1'}, 'yAxis': {'label': 'Phonon DOS', 'units': 'states/cm-1'}}, 'schemaId': 'properties-directory/non-scalar/phonon-dos', 'isResult': True}, 'phonon_dispersions': {'defaults': {'xAxis': {'label': 'qpoints', 'units': 'crystal'}, 'yAxis': {'label': 'frequency', 'units': 'cm-1'}}, 'schemaId': 'properties-directory/non-scalar/phonon-dispersions', 'isResult': True}, 'total_energy_contributions': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/total-energy-contributions', 'isResult': True}, 'band_gaps': {'types': ['direct', 'indirect'], 'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/band-gaps', 'isResult': True}, 'stress_tensor': {'defaults': {'units': 'kbar'}, 'schemaId': 'properties-directory/non-scalar/stress-tensor', 'isResult': True}, 'band_structure': {'defaults': {'xAxis': {'label': 'kpoints', 'units': 'crystal'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/band-structure', 'isResult': True}, 'density_of_states': {'defaults': {'xAxis': {'label': 'energy', 'units': 'eV'}, 'yAxis': {'label': 'density of states', 'units': 'states/unitcell'}}, 'schemaId': 'properties-directory/non-scalar/density-of-states', 'isResult': True}, 'reaction_energy_profile': {'defaults': {'xAxis': {'label': 'reaction coordinate'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/reaction-energy-profile', 'isResult': True}, 'potential_profile': {'defaults': {'xAxis': {'label': 'z coordinate'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/potential-profile', 'isResult': True}, 'charge_density_profile': {'defaults': {'xAxis': {'label': 'z coordinate'}, 'yAxis': {'label': 'charge density', 'units': 'e/A'}}, 'schemaId': 'properties-directory/non-scalar/charge-density-profile', 'isResult': True}, 'vibrational_spectrum': {'defaults': {'xAxis': {'label': 'wavenumber', 'units': 'cm-1'}, 'yAxis': {'label': 'Absorption coefficient', 'units': 'km/mol'}}, 'schemaId': 'properties-directory/non-scalar/vibrational-spectrum', 'isResult': True}, 'file_content': {'schemaId': 'properties-directory/non-scalar/file-content', 'isResult': True}, 'average_potential_profile': {'defaults': {'xAxis': {'label': 'z coordinate', 'units': 'angstrom'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/average-potential-profile', 'isResult': True}, 'dielectric_tensor': {'schemaId': 'properties-directory/non-scalar/dielectric-tensor', 'isResult': True}, 'basis': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/basis'}, 'lattice': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/lattice'}, 'atomic_forces': {'defaults': {'units': 'eV/angstrom'}, 'schemaId': 'properties-directory/structural/atomic-forces', 'isResult': True}, 'atomic_constraints': {'schemaId': 'properties-directory/structural/basis/atomic-constraints'}, 'p-norm': {'schemaId': 'properties-directory/structural/p-norm'}, 'volume': {'defaults': {'units': 'angstrom^3'}, 'schemaId': 'properties-directory/structural/volume'}, 'symmetry': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/symmetry'}, 'elemental_ratio': {'schemaId': 'properties-directory/structural/elemental-ratio'}, 'density': {'defaults': {'units': 'g/cm^3'}, 'schemaId': 'properties-directory/structural/density'}, 'magnetic_moments': {'defaults': {'units': 'uB'}, 'schemaId': 'properties-directory/structural/magnetic-moments', 'isResult': True}, 'bonds': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/basis/bonds'}, 'inchi': {'schemaId': 'properties-directory/structural/inchi'}, 'inchi_key': {'schemaId': 'properties-directory/structural/inchi-key'}, 'material': {'schemaId': 'material'}, 'hubbard_u': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-u', 'isResult': True}, 'hubbard_v': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-v', 'isResult': True}, 'hubbard_v_nn': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-v-nn', 'isResult': True}}))
RESULTS = json.loads(json.dumps(['pressure', 'total_energy', 'surface_energy', 'fermi_energy', 'total_force', 'zero_point_energy', 'reaction_energy_barrier', 'electron_affinity', 'ionization_potential', 'phonon_dos', 'phonon_dispersions', 'total_energy_contributions', 'band_gaps', 'stress_tensor', 'band_structure', 'density_of_states', 'reaction_energy_profile', 'potential_profile', 'charge_density_profile', 'vibrational_spectrum', 'file_content', 'average_potential_profile', 'dielectric_tensor', 'atomic_forces', 'magnetic_moments', 'hubbard_u', 'hubbard_v', 'hubbard_v_nn']))
PROPERTIES_MANIFEST = json.loads(r'''{"convergence_ionic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/ionic","isMonitor":true},"convergence_electronic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/electronic","isMonitor":true},"pressure":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/scalar/pressure","isResult":true},"total_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/total-energy","isResult":true},"surface_energy":{"defaults":{"units":"eV/A^2"},"schemaId":"properties-directory/scalar/surface-energy","isResult":true},"fermi_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/fermi-energy","isResult":true},"total_force":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/scalar/total-force","isResult":true},"zero_point_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/zero-point-energy","isResult":true},"reaction_energy_barrier":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/reaction-energy-barrier","isResult":true},"electron_affinity":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/electron-affinity","isResult":true},"ionization_potential":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/ionization-potential","isResult":true},"valence_band_offset":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/valence-band-offset"},"phonon_dos":{"defaults":{"xAxis":{"label":"frequency","units":"cm-1"},"yAxis":{"label":"Phonon DOS","units":"states/cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dos","isResult":true},"phonon_dispersions":{"defaults":{"xAxis":{"label":"qpoints","units":"crystal"},"yAxis":{"label":"frequency","units":"cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dispersions","isResult":true},"total_energy_contributions":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/total-energy-contributions","isResult":true},"band_gaps":{"types":["direct","indirect"],"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/band-gaps","isResult":true},"stress_tensor":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/non-scalar/stress-tensor","isResult":true},"band_structure":{"defaults":{"xAxis":{"label":"kpoints","units":"crystal"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/band-structure","isResult":true},"density_of_states":{"defaults":{"xAxis":{"label":"energy","units":"eV"},"yAxis":{"label":"density of states","units":"states/unitcell"}},"schemaId":"properties-directory/non-scalar/density-of-states","isResult":true},"reaction_energy_profile":{"defaults":{"xAxis":{"label":"reaction coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/reaction-energy-profile","isResult":true},"potential_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/potential-profile","isResult":true},"charge_density_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"charge density","units":"e/A"}},"schemaId":"properties-directory/non-scalar/charge-density-profile","isResult":true},"vibrational_spectrum":{"defaults":{"xAxis":{"label":"wavenumber","units":"cm-1"},"yAxis":{"label":"Absorption coefficient","units":"km/mol"}},"schemaId":"properties-directory/non-scalar/vibrational-spectrum","isResult":true},"file_content":{"schemaId":"properties-directory/non-scalar/file-content","isResult":true},"average_potential_profile":{"defaults":{"xAxis":{"label":"z coordinate","units":"angstrom"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/average-potential-profile","isResult":true},"dielectric_tensor":{"schemaId":"properties-directory/non-scalar/dielectric-tensor","isResult":true},"basis":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis"},"lattice":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/lattice"},"atomic_forces":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/structural/atomic-forces","isResult":true},"atomic_constraints":{"schemaId":"properties-directory/structural/basis/atomic-constraints"},"p-norm":{"schemaId":"properties-directory/structural/p-norm"},"volume":{"defaults":{"units":"angstrom^3"},"schemaId":"properties-directory/structural/volume"},"symmetry":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/symmetry"},"elemental_ratio":{"schemaId":"properties-directory/structural/elemental-ratio"},"density":{"defaults":{"units":"g/cm^3"},"schemaId":"properties-directory/structural/density"},"magnetic_moments":{"defaults":{"units":"uB"},"schemaId":"properties-directory/structural/magnetic-moments","isResult":true},"bonds":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis/bonds"},"inchi":{"schemaId":"properties-directory/structural/inchi"},"inchi_key":{"schemaId":"properties-directory/structural/inchi-key"},"material":{"schemaId":"material"},"hubbard_u":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-u","isResult":true},"hubbard_v":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v","isResult":true},"hubbard_v_nn":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v-nn","isResult":true}}''')
RESULTS = json.loads(r'''["pressure","total_energy","surface_energy","fermi_energy","total_force","zero_point_energy","reaction_energy_barrier","electron_affinity","ionization_potential","phonon_dos","phonon_dispersions","total_energy_contributions","band_gaps","stress_tensor","band_structure","density_of_states","reaction_energy_profile","potential_profile","charge_density_profile","vibrational_spectrum","file_content","average_potential_profile","dielectric_tensor","atomic_forces","magnetic_moments","hubbard_u","hubbard_v","hubbard_v_nn"]''')
2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/schemas.py

Large diffs are not rendered by default.

Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,7 @@ class Summary(Enum):

class Version(Enum):
field_0_33_12 = "0.33.12"
field_4_3_0 = "4.3.0"


class Exec(Enum):
Expand Down
12 changes: 11 additions & 1 deletion src/py/mat3ra/esse/models/software_directory/scripting/python.py
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,17 @@ class Summary(Enum):

class Version(Enum):
field_2_7_5 = "2.7.5"
field_3_6_1 = "3.6.1"
field_3_6_12 = "3.6.12"
field_3_7_9 = "3.7.9"
field_3_8_6 = "3.8.6"
field_3_9_1 = "3.9.1"
field_3_9_20 = "3.9.20"
field_3_10_13 = "3.10.13"
field_3_10_15 = "3.10.15"
field_3_11_10 = "3.11.10"
field_3_12_7 = "3.12.7"
anaconda3_5_2_0 = "anaconda3-5.2.0"
anaconda3_2024_10_1 = "anaconda3-2024.10-1"


class Exec(Enum):
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,7 @@ class Summary(Enum):

class Version(Enum):
field_4_2_46 = "4.2.46"
field_5_1_8 = "5.1.8"


class Exec(Enum):
Expand Down
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