✨ NEW: Add AiiDA v2.X support for eiger

.gitignore

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+.DS_store

eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml

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+---
+label: qe-7.0-hp
+description: Quantum ESPRESSO hp.x v7.0 Compiled with CpeIntel v21.12
+default_calc_job_plugin: quantumespresso.hp
+computer: eiger
+filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/hp.x
+prepend_text: |
+    module load cpeIntel
+    module load QuantumESPRESSO/7.0
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml

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+---
+label: qe-7.0-ph
+description: Quantum ESPRESSO ph.x v7.0 Compiled with CpeIntel v21.12
+default_calc_job_plugin: quantumespresso.ph
+computer: eiger
+filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/ph.x
+prepend_text: |
+    module load cpeIntel
+    module load QuantumESPRESSO/7.0
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml

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+---
+label: qe-7.0-projwfc
+description: Quantum ESPRESSO projwfc.x v7.0 Compiled with CpeIntel v21.12
+default_calc_job_plugin: quantumespresso.projwfc
+computer: eiger
+filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/projwfc.x
+prepend_text: |
+    module load cpeIntel
+    module load QuantumESPRESSO/7.0
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml

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+---
+label: qe-7.0-pw
+description: Quantum ESPRESSO pw.x v7.0 Compiled with CpeIntel v21.12
+default_calc_job_plugin: quantumespresso.pw
+computer: eiger
+filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/pw.x
+prepend_text: |
+    module load cpeIntel
+    module load QuantumESPRESSO/7.0
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml

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+---
+label: qe-7.0-q2r
+description: Quantum ESPRESSO q2r.x v7.0 Compiled with CpeIntel v21.12
+default_calc_job_plugin: quantumespresso.q2r
+computer: eiger
+filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/q2r.x
+prepend_text: |
+    module load cpeIntel
+    module load QuantumESPRESSO/7.0
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

eiger.cscs.ch/multicore-mr0/computer-configure.yaml

@@ -1,3 +1,15 @@
 ---
-safe_interval: 60
-proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22
+port: 22
+look_for_keys: true
+timeout: 60
+allow_agent: true
+proxy_jump: ''
+compress: true
+gss_auth: false
+gss_kex: false
+gss_deleg_creds: false
+gss_host: eiger.cscs.ch
+load_system_host_keys: true
+key_policy: RejectPolicy
+use_login_shell: false
+safe_interval: 10

eiger.cscs.ch/multicore-mr0/computer-setup.yaml

@@ -1,17 +1,17 @@
 ---
-label: eiger-mc-mr0
+label: eiger
 hostname: eiger.cscs.ch
 description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.
-transport: ssh
-scheduler: slurm
+transport: core.ssh
+scheduler: core.slurm
 work_dir: /scratch/e1000/{username}/aiida/
 shebang: '#!/bin/bash'
-mpirun_command: srun -n {tot_num_mpiprocs}
+mpirun_command: srun -n {tot_num_mpisprocs}
 mpiprocs_per_machine: 128
+default_memory_per_machine: 255000000
+use_double_quotes: N
 prepend_text: |
     ### computer prepend_text start ###
-    #SBATCH --partition=normal
-    #SBATCH --account=mr0
     #SBATCH --constraint=mc
     #SBATCH --hint=nomultithread
 

lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml

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+---
+label: qe-7.2-epw
+description: Personal compilation of QE v7.2 on scratch for EPW runs
+default_calc_job_plugin: quantumespresso.epw
+computer: lumi
+filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/epw.x
+use_double_quotes: true
+prepend_text: |
+    module purge
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/23.02.1.1
+    module load cray-fftw/3.3.10.3
+    module load cray-hdf5-parallel/1.12.2.3
+    module load cray-netcdf-hdf5parallel/4.9.0.3
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml

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+---
+label: qe-7.2-open_grid
+description: Personal compilation of QE v7.2 on scratch for EPW runs
+default_calc_job_plugin: quantumespresso.open_grid
+computer: lumi
+filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/open_grid.x
+use_double_quotes: true
+prepend_text: |
+    module purge
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/23.02.1.1
+    module load cray-fftw/3.3.10.3
+    module load cray-hdf5-parallel/1.12.2.3
+    module load cray-netcdf-hdf5parallel/4.9.0.3
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml

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+---
+label: qe-7.2-ph
+description: Personal compilation of QE v7.2 on scratch for EPW runs
+default_calc_job_plugin: quantumespresso.ph
+computer: lumi
+filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/ph.x
+use_double_quotes: true
+prepend_text: |
+    module purge
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/23.02.1.1
+    module load cray-fftw/3.3.10.3
+    module load cray-hdf5-parallel/1.12.2.3
+    module load cray-netcdf-hdf5parallel/4.9.0.3
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml

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+---
+label: qe-7.2-projwfc
+description: Personal compilation of QE v7.2 on scratch for EPW runs
+default_calc_job_plugin: quantumespresso.projwfc
+computer: lumi
+filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/projwfc.x
+use_double_quotes: true
+prepend_text: |
+    module purge
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/23.02.1.1
+    module load cray-fftw/3.3.10.3
+    module load cray-hdf5-parallel/1.12.2.3
+    module load cray-netcdf-hdf5parallel/4.9.0.3
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml

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+---
+label: qe-7.2-pw2wannier90
+description: Personal compilation of QE v7.2 on scratch for EPW runs
+default_calc_job_plugin: quantumespresso.pw2wannier90
+computer: lumi
+filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw2wannier90.x
+use_double_quotes: true
+prepend_text: |
+    module purge
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/23.02.1.1
+    module load cray-fftw/3.3.10.3
+    module load cray-hdf5-parallel/1.12.2.3
+    module load cray-netcdf-hdf5parallel/4.9.0.3
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml

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+---
+label: qe-7.2-pw
+description: Personal compilation of QE v7.2 on scratch for EPW runs
+default_calc_job_plugin: quantumespresso.pw
+computer: lumi
+filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw.x
+use_double_quotes: true
+prepend_text: |
+    module purge
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/23.02.1.1
+    module load cray-fftw/3.3.10.3
+    module load cray-hdf5-parallel/1.12.2.3
+    module load cray-netcdf-hdf5parallel/4.9.0.3
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

lumi.csc.fi/codes/wannier90-3.1@lumi.yaml

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+---
+label: wannier90-3.1
+description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs
+default_calc_job_plugin: wannier90.wannier90
+computer: lumi
+filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/wannier90.x
+use_double_quotes: true
+prepend_text: |
+    module purge
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/23.02.1.1
+    module load cray-fftw/3.3.10.3
+    module load cray-hdf5-parallel/1.12.2.3
+    module load cray-netcdf-hdf5parallel/4.9.0.3
+
+    export OMP_NUM_THREADS=1
+append_text: ' '

lumi.csc.fi/codes/wannier90-jq@lumi.yaml

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+---
+label: wannier90-jq
+description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs
+default_calc_job_plugin: wannier90.wannier90
+computer: lumi
+filepath_executable: /projappl/project_465000106/juqiao/phase4/wannier90/wannier90.x
+use_double_quotes: true
+prepend_text: |
+    module load PrgEnv-gnu/8.3.3
+    module load craype-x86-milan
+    module load cray-libsci/22.08.1.1
+    module load cray-fftw/3.3.10.1
+    module load cray-hdf5-parallel/1.12.1.5
+    module load cray-netcdf-hdf5parallel/4.8.1.5
+
+    export OMP_NUM_THREADS=1
+append_text: ' '
+
+

lumi.csc.fi/default/computer-configure.yaml

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+---
+username: mabercx
+port: 22
+look_for_keys: true
+key_filename: ~/.ssh/id_ed-lumi
+timeout: 60
+allow_agent: true
+proxy_command: ''
+proxy_jump: ''
+compress: true
+gss_auth: false
+gss_kex: false
+gss_deleg_creds: false
+gss_host: lumi.csc.fi
+load_system_host_keys: true
+key_policy: RejectPolicy
+use_login_shell: true
+safe_interval: 10.0

lumi.csc.fi/default/computer-setup.yaml

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+---
+label: lumi
+description: LUMI - Supercomputer in the North
+hostname: lumi.csc.fi
+transport: core.ssh
+scheduler: core.slurm
+shebang: '#!/bin/bash'
+mpirun_command: srun -u -n {tot_num_mpiprocs}
+mpiprocs_per_machine: 128
+default_memory_per_machine: 227328000
+prepend_text: |
+    #SBATCH --account=project_465000106
+    #SBATCH --mem=227328
+append_text: ' '