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Merge pull request #35 from Exabyte-io/chore/SOF-6603
Chore/SOF-6603
2 parents 0f25c34 + 9fc84a8 commit d5b09d5

12 files changed

+268
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lines changed

‎assets/subworkflows/espresso/band_gap_hse_dos.yml

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name: HSE Band Gap
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application:
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name: espresso
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version: "6.3"
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model:
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name: DFTModel
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method:
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name: PseudopotentialMethod
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units:
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- config:
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execName: pw.x
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flavorName: pw_scf_hse
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name: pw_scf_hse
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functions:
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head: true
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type: executionBuilder
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- config:
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execName: projwfc.x
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flavorName: projwfc
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name: projwfc
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type: executionBuilder

‎assets/subworkflows/espresso/band_structure_hse.yml

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# Note: this subworkflow is assumed to be part of the "Band Structure - HSE" workflow
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# and is this NOT self-sufficient!
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name: Band Structure - HSE
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application:
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name: espresso
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version: 5.4.0
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method:
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name: PseudopotentialMethod
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model:
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name: DFTModel
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units:
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- config:
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execName: pw.x
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flavorName: pw_scf_bands_hse
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name: pw_scf_bands_hse
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type: executionBuilder
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- config:
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execName: bands.x
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flavorName: bands
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name: bands
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type: executionBuilder

‎assets/subworkflows/espresso/espresso_extract_kpoints.yml

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# Note: this subworkflow is assumed to be run after a pw_scf unit
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# and is this NOT self-sufficient!
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name: Extract KPOINTS
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application:
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name: python
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version: 3.8.6
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method:
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name: UnknownMethod
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model:
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name: UnknownModel
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units:
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- config:
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name: Extract kpoints
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execName: python
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flavorName: espresso_extract_kpoints
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type: executionBuilder

‎assets/subworkflows/espresso/kpoint_convergence.yml

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name: K-point Convergence
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application:
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name: espresso
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:
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name: DFTModel
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units:
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- config:
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name: Init tolerance
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flowchartId: init-tolerance
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operand: TOL
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value: 1.0e-5
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type: assignment
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- config:
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name: Init increment
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flowchartId: init-increment
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operand: INC
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value: 1
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type: assignment
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- config:
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name: Init result
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flowchartId: init-result
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operand: PREV_RESULT
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value: 0
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type: assignment
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- config:
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name: Init parameter
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flowchartId: init-parameter
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operand: PARAMETER
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value: 1
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type: assignment
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- config:
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name: pw_scf_kpt_conv
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flowchartId: pwscf-kpoint-convergence
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execName: pw.x
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flavorName: pw_scf_kpt_conv
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type: executionBuilder
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- config:
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name: store result
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flowchartId: store-result
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operand: RESULT
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value: total_energy
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input:
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- name: total_energy
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scope: pwscf-kpoint-convergence
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type: assignment
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- config:
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name: check convergence
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flowchartId: check-convergence
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statement: "abs((PREV_RESULT-RESULT)/RESULT) < TOL"
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maxOccurrences: 50
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then: convergence-is-reached
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else: update-result
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type: condition
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- config:
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name: update result
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flowchartId: update-result
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operand: PREV_RESULT
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value: RESULT
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input:
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- name: RESULT
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scope: global
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type: assignment
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- config:
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name: increment parameter
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flowchartId: increment-parameter
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operand: PREV_RESULT
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value: PARAMETER+INC
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input:
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- name: INC
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scope: global
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- name: PARAMETER
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scope: global
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next: pwscf-kpoint-convergence
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type: assignment
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- config:
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name: exit
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flowchartId: convergence-is-reached
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operand: PARAMETER
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value: PARAMETER
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input:
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- name: PARAMETER
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scope: global
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type: assignment

‎assets/subworkflows/vasp/kpoint_convergence.yml

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name: K-point Convergence
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application:
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name: vasp
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version: 5.3.5
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model:
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name: DFTModel
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method:
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config:
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type: pseudopotential
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subtype: paw
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name: PseudopotentialMethod
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units:
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- config:
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name: Init tolerance
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flowchartId: init-tolerance
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operand: TOL
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value: 1.0e-5
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type: assignment
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- config:
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name: Init increment
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flowchartId: init-increment
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operand: INC
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value: 1
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type: assignment
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- config:
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name: Init result
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flowchartId: init-result
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operand: PREV_RESULT
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value: 0
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type: assignment
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- config:
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name: Init parameter
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flowchartId: init-parameter
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operand: PARAMETER
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value: 1
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type: assignment
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- config:
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name: vasp_kpt_conv
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flowchartId: vasp-kpoint-convergence
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execName: vasp
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flavorName: vasp_kpt_conv
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type: executionBuilder
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- config:
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name: store result
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flowchartId: store-result
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operand: RESULT
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value: total_energy
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input:
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- name: total_energy
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scope: vasp-kpoint-convergence
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type: assignment
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- config:
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name: check convergence
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flowchartId: check-convergence
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statement: "abs((PREV_RESULT-RESULT)/RESULT) < TOL"
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maxOccurrences: 50
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then: convergence-is-reached
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else: update-result
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type: condition
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- config:
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name: update result
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flowchartId: update-result
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operand: PREV_RESULT
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value: RESULT
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input:
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- name: RESULT
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scope: global
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type: assignment
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- config:
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name: increment parameter
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flowchartId: increment-parameter
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operand: PREV_RESULT
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value: PARAMETER+INC
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input:
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- name: INC
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scope: global
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- name: PARAMETER
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scope: global
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next: vasp-kpoint-convergence
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type: assignment
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- config:
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name: exit
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flowchartId: convergence-is-reached
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operand: PARAMETER
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value: PARAMETER
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input:
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- name: PARAMETER
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scope: global
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type: assignment

‎assets/workflows/espresso/band_gap_dos_hse.yml

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name: Band Gap + DoS - HSE
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units:
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- name: band_gap_hse_dos
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type: subworkflow

‎assets/workflows/espresso/band_structure_hse.yml

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name: Band Structure - HSE
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units:
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- name: pw_scf
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type: subworkflow
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config:
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attributes:
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name: Preliminary SCF Calculation
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- name: espresso_extract_kpoints
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type: subworkflow
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- name: band_structure_hse
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type: subworkflow
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config:
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attributes:
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name: Main HSE Run

‎assets/workflows/espresso/kpoint_convergence.yml

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name: K-point Convergence
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units:
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- name: kpoint_convergence
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type: subworkflow

‎assets/workflows/shell/hello_world.yml

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name: Shell Hello World
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name: Shell Script
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units:
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- name: hello_world
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type: subworkflow

‎assets/workflows/vasp/kpoint_convergence.yml

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name: K-point Convergence
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units:
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- name: kpoint_convergence
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type: subworkflow

‎package-lock.json

+7-7
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‎package.json

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"underscore.string": "^3.3.4"
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},
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"devDependencies": {
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"@exabyte-io/ade.js": "2023.4.26-0",
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"@exabyte-io/ade.js": "2023.5.29-0",
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"@exabyte-io/code.js": "2022.11.11-0",
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"@exabyte-io/eslint-config": "^2022.11.17-0",
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"@exabyte-io/ide.js": "2022.7.28-1",

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