From fb30edff1709268e4b48e528e339a3e4ba592ea0 Mon Sep 17 00:00:00 2001 From: felix5572 Date: Fri, 27 Aug 2021 22:25:45 +0800 Subject: [PATCH 1/3] fix typo in github actions release to conda --- .github/workflows/release.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index 939a76699..714f75ee7 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -6,7 +6,7 @@ on: - 'v*' jobs: - publish-conda: + conda-publish: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 From 02037ad16a652255920582a58580d92765e4eb5d Mon Sep 17 00:00:00 2001 From: shazj99 Date: Wed, 8 Sep 2021 09:40:03 +0800 Subject: [PATCH 2/3] Get from_poscar_path only when from_poscar is true (#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha --- dpgen/data/gen.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py index 25c610c61..fa718455a 100644 --- a/dpgen/data/gen.py +++ b/dpgen/data/gen.py @@ -80,9 +80,9 @@ def out_dir_name(jdata) : from_poscar = False if 'from_poscar' in jdata : from_poscar = jdata['from_poscar'] - from_poscar_path = jdata['from_poscar_path'] if from_poscar: + from_poscar_path = jdata['from_poscar_path'] poscar_name = os.path.basename(from_poscar_path) cell_str = "%02d" % (super_cell[0]) for ii in range(1,len(super_cell)) : From a8b940f5a5a7a15475aafb3cf9f10e1afcfa4f70 Mon Sep 17 00:00:00 2001 From: Zhengju Sha Date: Mon, 11 Oct 2021 16:26:08 +0800 Subject: [PATCH 3/3] fix dispatcher bugs in autotest run Change-Id: I0e48ec74d0a0d0d6c26988c6e8c28428a362b5d9 --- dpgen/auto_test/common_equi.py | 58 +++++++++++++++++----------------- 1 file changed, 29 insertions(+), 29 deletions(-) diff --git a/dpgen/auto_test/common_equi.py b/dpgen/auto_test/common_equi.py index 103e16dcc..437178309 100644 --- a/dpgen/auto_test/common_equi.py +++ b/dpgen/auto_test/common_equi.py @@ -159,35 +159,35 @@ def run_equi(confs, disp = make_dispatcher(machine, resources, work_path, [run_tasks[ii]], group_size) print("%s --> Runing... "%(work_path)) - api_version = mdata.get('api_version', '0.9') - if LooseVersion(api_version) < LooseVersion('1.0'): - warnings.warn(f"the dpdispatcher will be updated to new version." - f"And the interface may be changed. Please check the documents for more details") - disp.run_jobs(resources, - command, - work_path, - [run_tasks[ii]], - group_size, - forward_common_files, - forward_files, - backward_files, - outlog='outlog', - errlog='errlog') - elif LooseVersion(api_version) >= LooseVersion('1.0'): - submission = make_submission( - mdata_machine=machine, - mdata_resource=resources, - commands=[command], - work_path=work_path, - run_tasks=run_tasks, - group_size=group_size, - forward_common_files=forward_common_files, - forward_files=forward_files, - backward_files=backward_files, - outlog = 'outlog', - errlog = 'errlog' - ) - submission.run_submission() + api_version = mdata.get('api_version', '0.9') + if LooseVersion(api_version) < LooseVersion('1.0'): + warnings.warn(f"the dpdispatcher will be updated to new version." + f"And the interface may be changed. Please check the documents for more details") + disp.run_jobs(resources, + command, + work_path, + [run_tasks[ii]], + group_size, + forward_common_files, + forward_files, + backward_files, + outlog='outlog', + errlog='errlog') + elif LooseVersion(api_version) >= LooseVersion('1.0'): + submission = make_submission( + mdata_machine=machine, + mdata_resource=resources, + commands=[command], + work_path=work_path, + run_tasks=run_tasks, + group_size=group_size, + forward_common_files=forward_common_files, + forward_files=forward_files, + backward_files=backward_files, + outlog = 'outlog', + errlog = 'errlog' + ) + submission.run_submission() def post_equi(confs, inter_param):