From d215d51036695494fd8f9ecd6f29050be26e04c9 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 14 Mar 2022 09:32:52 -0600 Subject: [PATCH 1/6] Create script.py --- dynamic/MydynamicJob/script.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100644 dynamic/MydynamicJob/script.py diff --git a/dynamic/MydynamicJob/script.py b/dynamic/MydynamicJob/script.py new file mode 100644 index 0000000..a1f9f08 --- /dev/null +++ b/dynamic/MydynamicJob/script.py @@ -0,0 +1,18 @@ +import json +import os + + +def write_input(working_directory, input_dict): + # your code goes here + + # json example + with open(os.path.join(working_directory, "input.txt"), "w") as f: + json.dump(input_dict, f) + + +def collect_output(working_directory): + # your code goes here + + # json example + with open(os.path.join(working_directory, "output.txt"), "r") as f: + return json.load(f) From 030ecc85fe3802caecc3893a1fcec41a5a49e7b4 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 14 Mar 2022 09:33:12 -0600 Subject: [PATCH 2/6] Create input.json --- dynamic/MydynamicJob/input.json | 1 + 1 file changed, 1 insertion(+) create mode 100644 dynamic/MydynamicJob/input.json diff --git a/dynamic/MydynamicJob/input.json b/dynamic/MydynamicJob/input.json new file mode 100644 index 0000000..662da50 --- /dev/null +++ b/dynamic/MydynamicJob/input.json @@ -0,0 +1 @@ +{"a": 1, "b": [1, 2, 3]} From d584126d48a3055f7d1122952666356f2324464e Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 14 Mar 2022 09:33:42 -0600 Subject: [PATCH 3/6] Create run_mydynamicjob_0.0.1.sh --- dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1.sh | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1.sh diff --git a/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1.sh b/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1.sh new file mode 100644 index 0000000..c696e6a --- /dev/null +++ b/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1.sh @@ -0,0 +1,5 @@ +#!/bin/bash +number_of_cores=1 +number_of_threads=1 + +cat input.txt > output.txt From 237aadbcf1db652cb3b7fdf6dcb869570e38ec50 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 14 Mar 2022 09:34:09 -0600 Subject: [PATCH 4/6] Create run_mydynamicjob_0.0.1_mpi.sh --- dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1_mpi.sh | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1_mpi.sh diff --git a/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1_mpi.sh b/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1_mpi.sh new file mode 100644 index 0000000..2f319f7 --- /dev/null +++ b/dynamic/MydynamicJob/bin/run_mydynamicjob_0.0.1_mpi.sh @@ -0,0 +1,5 @@ +#!/bin/bash +number_of_cores=$1 +number_of_threads=$2 + +cat input.txt > output.txt From 70c7d4919414ee1b6a507bb7fcddf5d541c4190d Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 14 Mar 2022 09:36:51 -0600 Subject: [PATCH 5/6] Update deploy.yml --- .github/workflows/deploy.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index 20eac59..da74525 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -9,7 +9,7 @@ jobs: name: Linux runs-on: ubuntu-latest env: - RELEASEVER: "0.0.19" + RELEASEVER: "0.0.20" SPHINXDFT_DATA_VER: "0.0.1" SPHINXDFT_DATA_BUILD: "0" GPAW_DATA_VER: "0.9.20000" @@ -43,6 +43,7 @@ jobs: mv ../LICENSE resources mv ../damask resources mv ../templates resources + mv ../dynamic resources mkdir resources/lammps/potentials mv iprpy-data/share/iprpy/potentials_lammps.csv resources/lammps/potentials/potentials_lammps.csv mv iprpy-data/share/iprpy/potential_LAMMPS resources/lammps/potentials/potential_LAMMPS From 14c446867ec8f8bc2dd8992416225a1b6f8632fc Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 14 Mar 2022 09:37:10 -0600 Subject: [PATCH 6/6] Update test.yml --- .github/workflows/test.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index d663e10..7f9dd62 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -9,7 +9,7 @@ jobs: name: Linux runs-on: ubuntu-latest env: - RELEASEVER: "0.0.19" + RELEASEVER: "0.0.20" SPHINXDFT_DATA_VER: "0.0.1" SPHINXDFT_DATA_BUILD: "0" GPAW_DATA_VER: "0.9.20000" @@ -43,6 +43,7 @@ jobs: mv ../LICENSE resources mv ../damask resources mv ../templates resources + mv ../dynamic resources mkdir resources/lammps/potentials mv iprpy-data/share/iprpy/potentials_lammps.csv resources/lammps/potentials/potentials_lammps.csv mv iprpy-data/share/iprpy/potential_LAMMPS resources/lammps/potentials/potential_LAMMPS