From bd0a9c36e5397926cf874ed0593534d313f34ec6 Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Fri, 19 Jul 2024 17:02:54 +0200 Subject: [PATCH 1/8] Add thor cluster at PSI and QE 7.3 --- thor.psi.ch/codes/qe-7.3-pw@thor.yml | 8 ++++++++ thor.psi.ch/default/thor-configure.yml | 2 ++ thor.psi.ch/default/thor-setup.yml | 14 ++++++++++++++ 3 files changed, 24 insertions(+) create mode 100644 thor.psi.ch/codes/qe-7.3-pw@thor.yml create mode 100644 thor.psi.ch/default/thor-configure.yml create mode 100644 thor.psi.ch/default/thor-setup.yml diff --git a/thor.psi.ch/codes/qe-7.3-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-pw@thor.yml new file mode 100644 index 0000000..d99dc07 --- /dev/null +++ b/thor.psi.ch/codes/qe-7.3-pw@thor.yml @@ -0,0 +1,8 @@ +append_text: "" +computer: thor +default_calc_job_plugin: quantumespresso.pw +description: QE 7.3 on Thor +filepath_executable: "/mnt/home/software/qe-7.3/src/bin/pw.x" +label: qe-7.3-pw +prepend_text: "source /mnt/home/software/qe-7.3/source.sh" +use_double_quotes: "False" diff --git a/thor.psi.ch/default/thor-configure.yml b/thor.psi.ch/default/thor-configure.yml new file mode 100644 index 0000000..ed8951b --- /dev/null +++ b/thor.psi.ch/default/thor-configure.yml @@ -0,0 +1,2 @@ +--- +safe_interval: 5.0 \ No newline at end of file diff --git a/thor.psi.ch/default/thor-setup.yml b/thor.psi.ch/default/thor-setup.yml new file mode 100644 index 0000000..6bfcb4e --- /dev/null +++ b/thor.psi.ch/default/thor-setup.yml @@ -0,0 +1,14 @@ +--- +append_text: "" +default_memory_per_machine: 501760655 +description: Thor compute nodes @ PSI +hostname: lms-login.psi.ch +label: thor +mpiprocs_per_machine: 48 +mpirun_command: mpirun -np {tot_num_mpiprocs} +prepend_text: '' +scheduler: core.slurm +shebang: "#!/bin/bash" +transport: core.ssh +use_double_quotes: false +work_dir: /scratch/{username}/aiida/ From 774b3adb13625863f973f1267954a855d37855de Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Mon, 22 Jul 2024 09:14:04 +0200 Subject: [PATCH 2/8] Added QE codes at commit `6833f79e31ed83216ba7b32ffcd6b4c5364d0c1c` for Natasha. --- thor.psi.ch/codes/qe-natasha-projwfc@thor.yml | 8 ++++++++ thor.psi.ch/codes/qe-natasha-pw2wannier90@thor.yml | 8 ++++++++ thor.psi.ch/codes/qe-natasha-pw@thor.yml | 8 ++++++++ 3 files changed, 24 insertions(+) create mode 100644 thor.psi.ch/codes/qe-natasha-projwfc@thor.yml create mode 100644 thor.psi.ch/codes/qe-natasha-pw2wannier90@thor.yml create mode 100644 thor.psi.ch/codes/qe-natasha-pw@thor.yml diff --git a/thor.psi.ch/codes/qe-natasha-projwfc@thor.yml b/thor.psi.ch/codes/qe-natasha-projwfc@thor.yml new file mode 100644 index 0000000..2f26fc3 --- /dev/null +++ b/thor.psi.ch/codes/qe-natasha-projwfc@thor.yml @@ -0,0 +1,8 @@ +append_text: "" +computer: thor +default_calc_job_plugin: quantumespresso.projwfc +description: QE projwfc.x compiled for Natasha on Thor +filepath_executable: "/mnt/home/software/qe-natasha/src/bin/projwfc.x" +label: qe-natasha-projwfc +prepend_text: "source /mnt/home/software/qe-natasha/source.sh" +use_double_quotes: "False" diff --git a/thor.psi.ch/codes/qe-natasha-pw2wannier90@thor.yml b/thor.psi.ch/codes/qe-natasha-pw2wannier90@thor.yml new file mode 100644 index 0000000..54869cc --- /dev/null +++ b/thor.psi.ch/codes/qe-natasha-pw2wannier90@thor.yml @@ -0,0 +1,8 @@ +append_text: "" +computer: thor +default_calc_job_plugin: quantumespresso.pw2wannier90 +description: QE pw2wannier90.x compiled for Natasha on Thor +filepath_executable: "/mnt/home/software/qe-natasha/src/bin/pw2wannier90.x" +label: qe-natasha-pw2wannier90 +prepend_text: "source /mnt/home/software/qe-natasha/source.sh" +use_double_quotes: "False" diff --git a/thor.psi.ch/codes/qe-natasha-pw@thor.yml b/thor.psi.ch/codes/qe-natasha-pw@thor.yml new file mode 100644 index 0000000..e8acd3c --- /dev/null +++ b/thor.psi.ch/codes/qe-natasha-pw@thor.yml @@ -0,0 +1,8 @@ +append_text: "" +computer: thor +default_calc_job_plugin: quantumespresso.pw +description: QE pw.x compiled for Natasha on Thor +filepath_executable: "/mnt/home/software/qe-natasha/src/bin/pw.x" +label: qe-natasha-pw +prepend_text: "source /mnt/home/software/qe-natasha/source.sh" +use_double_quotes: "False" From 70d0fd7c6be1466b7f7f9fb112ec674685d35fd0 Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Mon, 22 Jul 2024 16:05:28 +0200 Subject: [PATCH 3/8] Added Wannier90 from Junfeng's fork at branch p2w_ham. --- thor.psi.ch/codes/wannier90-p2w_ham-jq@thor.yml | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 thor.psi.ch/codes/wannier90-p2w_ham-jq@thor.yml diff --git a/thor.psi.ch/codes/wannier90-p2w_ham-jq@thor.yml b/thor.psi.ch/codes/wannier90-p2w_ham-jq@thor.yml new file mode 100644 index 0000000..e55d0b1 --- /dev/null +++ b/thor.psi.ch/codes/wannier90-p2w_ham-jq@thor.yml @@ -0,0 +1,8 @@ +append_text: "" +computer: thor +default_calc_job_plugin: wannier90.wannier90 +description: Wannier90 from Junfeng's fork on branch p2w_ham on Thor +filepath_executable: "/mnt/home/software/wannier90-p2w_ham-jq/src/wannier90.x" +label: wannier90-p2w_ham-jq +prepend_text: "source /mnt/home/software/wannier90-p2w_ham-jq/source.sh" +use_double_quotes: "False" From 38e0e1aa4ba1ebba25c6ba476aee2728ba87ad3b Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Thu, 25 Jul 2024 07:06:28 +0200 Subject: [PATCH 4/8] UPDATA QE PATH. Natasha's code paths not updated. Check yourself. --- thor.psi.ch/codes/qe-7.3-pw@thor.yml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/thor.psi.ch/codes/qe-7.3-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-pw@thor.yml index d99dc07..eb44015 100644 --- a/thor.psi.ch/codes/qe-7.3-pw@thor.yml +++ b/thor.psi.ch/codes/qe-7.3-pw@thor.yml @@ -1,8 +1,8 @@ append_text: "" computer: thor default_calc_job_plugin: quantumespresso.pw -description: QE 7.3 on Thor -filepath_executable: "/mnt/home/software/qe-7.3/src/bin/pw.x" -label: qe-7.3-pw -prepend_text: "source /mnt/home/software/qe-7.3/source.sh" +description: QE 7.3 on Thor compiled with gfortran +filepath_executable: "/mnt/home/software/qe/7.3-gf/bin/pw.x" +label: qe-7.3-pw-gf +prepend_text: "source /mnt/home/software/qe/7.3-gf/source.sh" use_double_quotes: "False" From f608bdc5441c6a440a1463a026e0c69c0b819417 Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Tue, 10 Sep 2024 15:04:05 +0200 Subject: [PATCH 5/8] Add new QE 7.3 versions. Make NP and YJ dirs hidden. --- .../codes/{ => .natasha}/qe-natasha-projwfc@thor.yml | 0 .../codes/{ => .natasha}/qe-natasha-pw2wannier90@thor.yml | 0 thor.psi.ch/codes/{ => .natasha}/qe-natasha-pw@thor.yml | 0 .../codes/{ => .yuhao}/wannier90-p2w_ham-jq@thor.yml | 0 .../codes/{qe-7.3-pw@thor.yml => qe-7.3-gf-pw@thor.yml} | 2 +- thor.psi.ch/codes/qe-7.3-if-pw@thor.yml | 8 ++++++++ thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml | 8 ++++++++ 7 files changed, 17 insertions(+), 1 deletion(-) rename thor.psi.ch/codes/{ => .natasha}/qe-natasha-projwfc@thor.yml (100%) rename thor.psi.ch/codes/{ => .natasha}/qe-natasha-pw2wannier90@thor.yml (100%) rename thor.psi.ch/codes/{ => .natasha}/qe-natasha-pw@thor.yml (100%) rename thor.psi.ch/codes/{ => .yuhao}/wannier90-p2w_ham-jq@thor.yml (100%) rename thor.psi.ch/codes/{qe-7.3-pw@thor.yml => qe-7.3-gf-pw@thor.yml} (93%) create mode 100644 thor.psi.ch/codes/qe-7.3-if-pw@thor.yml create mode 100644 thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml diff --git a/thor.psi.ch/codes/qe-natasha-projwfc@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml similarity index 100% rename from thor.psi.ch/codes/qe-natasha-projwfc@thor.yml rename to thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml diff --git a/thor.psi.ch/codes/qe-natasha-pw2wannier90@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml similarity index 100% rename from thor.psi.ch/codes/qe-natasha-pw2wannier90@thor.yml rename to thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml diff --git a/thor.psi.ch/codes/qe-natasha-pw@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml similarity index 100% rename from thor.psi.ch/codes/qe-natasha-pw@thor.yml rename to thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml diff --git a/thor.psi.ch/codes/wannier90-p2w_ham-jq@thor.yml b/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml similarity index 100% rename from thor.psi.ch/codes/wannier90-p2w_ham-jq@thor.yml rename to thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml diff --git a/thor.psi.ch/codes/qe-7.3-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml similarity index 93% rename from thor.psi.ch/codes/qe-7.3-pw@thor.yml rename to thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml index eb44015..e4d9e97 100644 --- a/thor.psi.ch/codes/qe-7.3-pw@thor.yml +++ b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml @@ -3,6 +3,6 @@ computer: thor default_calc_job_plugin: quantumespresso.pw description: QE 7.3 on Thor compiled with gfortran filepath_executable: "/mnt/home/software/qe/7.3-gf/bin/pw.x" -label: qe-7.3-pw-gf +label: qe-7.3-gf-pw prepend_text: "source /mnt/home/software/qe/7.3-gf/source.sh" use_double_quotes: "False" diff --git a/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml new file mode 100644 index 0000000..6f09345 --- /dev/null +++ b/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml @@ -0,0 +1,8 @@ +append_text: "" +computer: thor +default_calc_job_plugin: quantumespresso.pw +description: QE 7.3 on Thor compiled with ifortran +filepath_executable: "/mnt/home/software/qe/7.3-if/bin/pw.x" +label: qe-7.3-if-pw +prepend_text: "source /mnt/home/software/qe/7.3-if/source.sh" +use_double_quotes: "False" diff --git a/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml new file mode 100644 index 0000000..9a08fd6 --- /dev/null +++ b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml @@ -0,0 +1,8 @@ +append_text: "" +computer: thor +default_calc_job_plugin: quantumespresso.pw +description: QE 7.3 on Thor compiled with the Intel OneAPI compiler suite +filepath_executable: "/mnt/home/software/qe/7.3-ioapi/bin/pw.x" +label: qe-7.3-ioapi-pw +prepend_text: "source /mnt/home/software/qe/7.3-ioapi/source.sh" +use_double_quotes: "False" From 4618859c4095a5292f4480879f215023268710c3 Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Fri, 6 Jun 2025 09:45:23 +0200 Subject: [PATCH 6/8] Set with_mpi to True for Thor --- thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml | 1 + thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml | 1 + 2 files changed, 2 insertions(+) diff --git a/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml index e4d9e97..6f7e027 100644 --- a/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml +++ b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml @@ -6,3 +6,4 @@ filepath_executable: "/mnt/home/software/qe/7.3-gf/bin/pw.x" label: qe-7.3-gf-pw prepend_text: "source /mnt/home/software/qe/7.3-gf/source.sh" use_double_quotes: "False" +with_mpi: "True" diff --git a/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml index 9a08fd6..4ba48d6 100644 --- a/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml +++ b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml @@ -6,3 +6,4 @@ filepath_executable: "/mnt/home/software/qe/7.3-ioapi/bin/pw.x" label: qe-7.3-ioapi-pw prepend_text: "source /mnt/home/software/qe/7.3-ioapi/source.sh" use_double_quotes: "False" +with_mpi: "True" From d949ecfcf0ca318fb5594f6d1106b10c67444eb5 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 28 Oct 2025 07:54:46 +0000 Subject: [PATCH 7/8] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../codes/.natasha/qe-natasha-projwfc@thor.yml | 9 +++++---- .../codes/.natasha/qe-natasha-pw2wannier90@thor.yml | 9 +++++---- thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml | 9 +++++---- .../codes/.yuhao/wannier90-p2w_ham-jq@thor.yml | 9 +++++---- thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml | 11 ++++++----- thor.psi.ch/codes/qe-7.3-if-pw@thor.yml | 9 +++++---- thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml | 11 ++++++----- thor.psi.ch/default/thor-configure.yml | 2 +- thor.psi.ch/default/thor-setup.yml | 4 ++-- 9 files changed, 40 insertions(+), 33 deletions(-) diff --git a/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml index 2f26fc3..89180da 100644 --- a/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml +++ b/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml @@ -1,8 +1,9 @@ -append_text: "" +--- +append_text: '' computer: thor default_calc_job_plugin: quantumespresso.projwfc description: QE projwfc.x compiled for Natasha on Thor -filepath_executable: "/mnt/home/software/qe-natasha/src/bin/projwfc.x" +filepath_executable: /mnt/home/software/qe-natasha/src/bin/projwfc.x label: qe-natasha-projwfc -prepend_text: "source /mnt/home/software/qe-natasha/source.sh" -use_double_quotes: "False" +prepend_text: source /mnt/home/software/qe-natasha/source.sh +use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml index 54869cc..7a1cc6b 100644 --- a/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml +++ b/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml @@ -1,8 +1,9 @@ -append_text: "" +--- +append_text: '' computer: thor default_calc_job_plugin: quantumespresso.pw2wannier90 description: QE pw2wannier90.x compiled for Natasha on Thor -filepath_executable: "/mnt/home/software/qe-natasha/src/bin/pw2wannier90.x" +filepath_executable: /mnt/home/software/qe-natasha/src/bin/pw2wannier90.x label: qe-natasha-pw2wannier90 -prepend_text: "source /mnt/home/software/qe-natasha/source.sh" -use_double_quotes: "False" +prepend_text: source /mnt/home/software/qe-natasha/source.sh +use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml index e8acd3c..6b650e3 100644 --- a/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml +++ b/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml @@ -1,8 +1,9 @@ -append_text: "" +--- +append_text: '' computer: thor default_calc_job_plugin: quantumespresso.pw description: QE pw.x compiled for Natasha on Thor -filepath_executable: "/mnt/home/software/qe-natasha/src/bin/pw.x" +filepath_executable: /mnt/home/software/qe-natasha/src/bin/pw.x label: qe-natasha-pw -prepend_text: "source /mnt/home/software/qe-natasha/source.sh" -use_double_quotes: "False" +prepend_text: source /mnt/home/software/qe-natasha/source.sh +use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml b/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml index e55d0b1..a303d80 100644 --- a/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml +++ b/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml @@ -1,8 +1,9 @@ -append_text: "" +--- +append_text: '' computer: thor default_calc_job_plugin: wannier90.wannier90 description: Wannier90 from Junfeng's fork on branch p2w_ham on Thor -filepath_executable: "/mnt/home/software/wannier90-p2w_ham-jq/src/wannier90.x" +filepath_executable: /mnt/home/software/wannier90-p2w_ham-jq/src/wannier90.x label: wannier90-p2w_ham-jq -prepend_text: "source /mnt/home/software/wannier90-p2w_ham-jq/source.sh" -use_double_quotes: "False" +prepend_text: source /mnt/home/software/wannier90-p2w_ham-jq/source.sh +use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml index 6f7e027..9f8915a 100644 --- a/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml +++ b/thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml @@ -1,9 +1,10 @@ -append_text: "" +--- +append_text: '' computer: thor default_calc_job_plugin: quantumespresso.pw description: QE 7.3 on Thor compiled with gfortran -filepath_executable: "/mnt/home/software/qe/7.3-gf/bin/pw.x" +filepath_executable: /mnt/home/software/qe/7.3-gf/bin/pw.x label: qe-7.3-gf-pw -prepend_text: "source /mnt/home/software/qe/7.3-gf/source.sh" -use_double_quotes: "False" -with_mpi: "True" +prepend_text: source /mnt/home/software/qe/7.3-gf/source.sh +use_double_quotes: 'False' +with_mpi: 'True' diff --git a/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml index 6f09345..0249d18 100644 --- a/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml +++ b/thor.psi.ch/codes/qe-7.3-if-pw@thor.yml @@ -1,8 +1,9 @@ -append_text: "" +--- +append_text: '' computer: thor default_calc_job_plugin: quantumespresso.pw description: QE 7.3 on Thor compiled with ifortran -filepath_executable: "/mnt/home/software/qe/7.3-if/bin/pw.x" +filepath_executable: /mnt/home/software/qe/7.3-if/bin/pw.x label: qe-7.3-if-pw -prepend_text: "source /mnt/home/software/qe/7.3-if/source.sh" -use_double_quotes: "False" +prepend_text: source /mnt/home/software/qe/7.3-if/source.sh +use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml index 4ba48d6..5515ddd 100644 --- a/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml +++ b/thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml @@ -1,9 +1,10 @@ -append_text: "" +--- +append_text: '' computer: thor default_calc_job_plugin: quantumespresso.pw description: QE 7.3 on Thor compiled with the Intel OneAPI compiler suite -filepath_executable: "/mnt/home/software/qe/7.3-ioapi/bin/pw.x" +filepath_executable: /mnt/home/software/qe/7.3-ioapi/bin/pw.x label: qe-7.3-ioapi-pw -prepend_text: "source /mnt/home/software/qe/7.3-ioapi/source.sh" -use_double_quotes: "False" -with_mpi: "True" +prepend_text: source /mnt/home/software/qe/7.3-ioapi/source.sh +use_double_quotes: 'False' +with_mpi: 'True' diff --git a/thor.psi.ch/default/thor-configure.yml b/thor.psi.ch/default/thor-configure.yml index ed8951b..2c78991 100644 --- a/thor.psi.ch/default/thor-configure.yml +++ b/thor.psi.ch/default/thor-configure.yml @@ -1,2 +1,2 @@ --- -safe_interval: 5.0 \ No newline at end of file +safe_interval: 5.0 diff --git a/thor.psi.ch/default/thor-setup.yml b/thor.psi.ch/default/thor-setup.yml index 6bfcb4e..a6df218 100644 --- a/thor.psi.ch/default/thor-setup.yml +++ b/thor.psi.ch/default/thor-setup.yml @@ -1,5 +1,5 @@ --- -append_text: "" +append_text: '' default_memory_per_machine: 501760655 description: Thor compute nodes @ PSI hostname: lms-login.psi.ch @@ -8,7 +8,7 @@ mpiprocs_per_machine: 48 mpirun_command: mpirun -np {tot_num_mpiprocs} prepend_text: '' scheduler: core.slurm -shebang: "#!/bin/bash" +shebang: '#!/bin/bash' transport: core.ssh use_double_quotes: false work_dir: /scratch/{username}/aiida/ From 76c36b0f78eda6d74de035d3abe84a9733c2fa93 Mon Sep 17 00:00:00 2001 From: Julian Geiger Date: Tue, 28 Oct 2025 09:19:25 +0100 Subject: [PATCH 8/8] remove hidden code files for natasha and yuhao --- thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml | 9 --------- .../codes/.natasha/qe-natasha-pw2wannier90@thor.yml | 9 --------- thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml | 9 --------- thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml | 9 --------- 4 files changed, 36 deletions(-) delete mode 100644 thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml delete mode 100644 thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml delete mode 100644 thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml delete mode 100644 thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml diff --git a/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml deleted file mode 100644 index 89180da..0000000 --- a/thor.psi.ch/codes/.natasha/qe-natasha-projwfc@thor.yml +++ /dev/null @@ -1,9 +0,0 @@ ---- -append_text: '' -computer: thor -default_calc_job_plugin: quantumespresso.projwfc -description: QE projwfc.x compiled for Natasha on Thor -filepath_executable: /mnt/home/software/qe-natasha/src/bin/projwfc.x -label: qe-natasha-projwfc -prepend_text: source /mnt/home/software/qe-natasha/source.sh -use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml deleted file mode 100644 index 7a1cc6b..0000000 --- a/thor.psi.ch/codes/.natasha/qe-natasha-pw2wannier90@thor.yml +++ /dev/null @@ -1,9 +0,0 @@ ---- -append_text: '' -computer: thor -default_calc_job_plugin: quantumespresso.pw2wannier90 -description: QE pw2wannier90.x compiled for Natasha on Thor -filepath_executable: /mnt/home/software/qe-natasha/src/bin/pw2wannier90.x -label: qe-natasha-pw2wannier90 -prepend_text: source /mnt/home/software/qe-natasha/source.sh -use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml b/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml deleted file mode 100644 index 6b650e3..0000000 --- a/thor.psi.ch/codes/.natasha/qe-natasha-pw@thor.yml +++ /dev/null @@ -1,9 +0,0 @@ ---- -append_text: '' -computer: thor -default_calc_job_plugin: quantumespresso.pw -description: QE pw.x compiled for Natasha on Thor -filepath_executable: /mnt/home/software/qe-natasha/src/bin/pw.x -label: qe-natasha-pw -prepend_text: source /mnt/home/software/qe-natasha/source.sh -use_double_quotes: 'False' diff --git a/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml b/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml deleted file mode 100644 index a303d80..0000000 --- a/thor.psi.ch/codes/.yuhao/wannier90-p2w_ham-jq@thor.yml +++ /dev/null @@ -1,9 +0,0 @@ ---- -append_text: '' -computer: thor -default_calc_job_plugin: wannier90.wannier90 -description: Wannier90 from Junfeng's fork on branch p2w_ham on Thor -filepath_executable: /mnt/home/software/wannier90-p2w_ham-jq/src/wannier90.x -label: wannier90-p2w_ham-jq -prepend_text: source /mnt/home/software/wannier90-p2w_ham-jq/source.sh -use_double_quotes: 'False'