From bdc6ea93d542246dc6cf207700d2183618a58be1 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 10 Jun 2022 01:12:01 -0400 Subject: [PATCH 1/2] generate machine parameter page for simplify and init --- doc/gen_arginfo.py | 30 ++++++++++++++++++++++++-- doc/index.rst | 5 +++++ doc/init/init-bulk-mdata.rst | 4 ++++ doc/init/init-reaction-mdata.rst | 4 ++++ doc/init/init-surf-mdata.rst | 4 ++++ doc/simplify/simplify-mdata.rst | 4 ++++ dpgen/arginfo.py | 35 +++++++++++++++++++++++++++++++ dpgen/data/arginfo.py | 36 ++++++++++++++++++++++++++++++++ dpgen/generator/arginfo.py | 16 ++------------ dpgen/simplify/arginfo.py | 13 ++++++++++++ 10 files changed, 135 insertions(+), 16 deletions(-) create mode 100644 doc/init/init-bulk-mdata.rst create mode 100644 doc/init/init-reaction-mdata.rst create mode 100644 doc/init/init-surf-mdata.rst create mode 100644 doc/simplify/simplify-mdata.rst create mode 100644 dpgen/arginfo.py create mode 100644 dpgen/data/arginfo.py create mode 100644 dpgen/simplify/arginfo.py diff --git a/doc/gen_arginfo.py b/doc/gen_arginfo.py index e51d44dc8..37981e45e 100644 --- a/doc/gen_arginfo.py +++ b/doc/gen_arginfo.py @@ -1,5 +1,31 @@ -from dpgen.generator.arginfo import run_mdata_arginfo +from dpgen.generator.arginfo import ( + run_mdata_arginfo, +) +from dpgen.simplify.arginfo import ( + simplify_mdata_arginfo, +) +from dpgen.data.arginfo import ( + init_bulk_mdata_arginfo, + init_surf_mdata_arginfo, + init_reaction_mdata_arginfo, +) -run_mdata_doc = run_mdata_arginfo().gen_doc() +simplify_mdata_doc = simplify_mdata_arginfo().gen_doc(make_anchor=True) +with open('simplify-mdata-auto.rst', 'w') as f: + f.write(simplify_mdata_doc) + +init_bulk_mdata_doc = init_bulk_mdata_arginfo().gen_doc(make_anchor=True) +with open('init_bulk-mdata-auto.rst', 'w') as f: + f.write(init_bulk_mdata_doc) + +init_surf_mdata_doc = init_surf_mdata_arginfo().gen_doc(make_anchor=True) +with open('init_surf-mdata-auto.rst', 'w') as f: + f.write(init_surf_mdata_doc) + +init_reaction_mdata_doc = init_reaction_mdata_arginfo().gen_doc(make_anchor=True) +with open('init_reaction-mdata-auto.rst', 'w') as f: + f.write(init_reaction_mdata_doc) + +run_mdata_doc = run_mdata_arginfo().gen_doc(make_anchor=True) with open('run-mdata-auto.rst', 'w') as f: f.write(run_mdata_doc) diff --git a/doc/index.rst b/doc/index.rst index 341ce5d79..6eea4d95b 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -32,6 +32,9 @@ DPGEN's documentation :maxdepth: 2 :caption: Init + init/init-bulk-mdata + init/init-surf-mdata + init/init-reaction-mdata .. _autotest:: @@ -46,6 +49,8 @@ DPGEN's documentation :maxdepth: 2 :caption: Simplify + simplify/simplify-mdata + .. _tutorial: diff --git a/doc/init/init-bulk-mdata.rst b/doc/init/init-bulk-mdata.rst new file mode 100644 index 000000000..90641ba45 --- /dev/null +++ b/doc/init/init-bulk-mdata.rst @@ -0,0 +1,4 @@ +dpgen init_bulk machine parameters +================================== + +.. include:: ../init_bulk-mdata-auto.rst diff --git a/doc/init/init-reaction-mdata.rst b/doc/init/init-reaction-mdata.rst new file mode 100644 index 000000000..916e903d5 --- /dev/null +++ b/doc/init/init-reaction-mdata.rst @@ -0,0 +1,4 @@ +dpgen init_reaction machine parameters +====================================== + +.. include:: ../init_reaction-mdata-auto.rst diff --git a/doc/init/init-surf-mdata.rst b/doc/init/init-surf-mdata.rst new file mode 100644 index 000000000..43039887c --- /dev/null +++ b/doc/init/init-surf-mdata.rst @@ -0,0 +1,4 @@ +dpgen init_surf machine parameters +================================== + +.. include:: ../init_surf-mdata-auto.rst diff --git a/doc/simplify/simplify-mdata.rst b/doc/simplify/simplify-mdata.rst new file mode 100644 index 000000000..191c2a7d5 --- /dev/null +++ b/doc/simplify/simplify-mdata.rst @@ -0,0 +1,4 @@ +dpgen simplify machine parameters +================================= + +.. include:: ../simplify-mdata-auto.rst diff --git a/dpgen/arginfo.py b/dpgen/arginfo.py new file mode 100644 index 000000000..3f657942a --- /dev/null +++ b/dpgen/arginfo.py @@ -0,0 +1,35 @@ +from typing import Tuple + +from dargs import Argument + +from dpgen.dispatcher.Dispatcher import mdata_arginfo + + +def general_mdata_arginfo(name: str, tasks: Tuple[str]) -> Argument: + """Generate arginfo for general mdata. + + Parameters + ---------- + name : str + mdata name + tasks : tuple[str] + tuple of task keys, e.g. ("train", "model_devi", "fp") + + Returns + ------- + Argument + arginfo + """ + + doc_api_version = "Please set to 1.0" + doc_run_mdata = "machine.json file" + arg_api_version = Argument("api_version", str, optional=False, doc=doc_api_version) + + sub_fields = [arg_api_version] + doc_mdata = "Parameters of command, machine, and resources for %s" + for task in tasks: + sub_fields.append(Argument( + task, dict, optional=False, sub_fields=mdata_arginfo(), + doc=doc_mdata % task, + )) + return Argument(name, dict, sub_fields=sub_fields, doc=doc_run_mdata) diff --git a/dpgen/data/arginfo.py b/dpgen/data/arginfo.py new file mode 100644 index 000000000..d5814c036 --- /dev/null +++ b/dpgen/data/arginfo.py @@ -0,0 +1,36 @@ +from dargs import Argument + +from dpgen.arginfo import general_mdata_arginfo + + +def init_bulk_mdata_arginfo() -> Argument: + """Generate arginfo for dpgen init_bulk mdata. + + Returns + ------- + Argument + arginfo + """ + return general_mdata_arginfo("init_bulk_mdata", ("fp",)) + + +def init_surf_mdata_arginfo() -> Argument: + """Generate arginfo for dpgen init_surf mdata. + + Returns + ------- + Argument + arginfo + """ + return general_mdata_arginfo("init_surf_mdata", ("fp",)) + + +def init_reaction_mdata_arginfo() -> Argument: + """Generate arginfo for dpgen init_reaction mdata. + + Returns + ------- + Argument + arginfo + """ + return general_mdata_arginfo("init_reaction_mdata", ("reaxff", "build", "fp")) diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index f8815862d..cb2fb887b 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -1,6 +1,6 @@ from dargs import Argument -from dpgen.dispatcher.Dispatcher import mdata_arginfo +from dpgen.arginfo import general_mdata_arginfo def run_mdata_arginfo() -> Argument: """Generate arginfo for dpgen run mdata. @@ -10,16 +10,4 @@ def run_mdata_arginfo() -> Argument: Argument arginfo """ - - doc_api_version = "Please set to 1.0" - doc_run_mdata = "machine.json file" - arg_api_version = Argument("api_version", str, optional=False, doc=doc_api_version) - - sub_fields = [arg_api_version] - doc_mdata = "Parameters of command, machine, and resources for %s" - for task in ("train", "model_devi", "fp"): - sub_fields.append(Argument( - task, dict, optional=False, sub_fields=mdata_arginfo(), - doc=doc_mdata % task, - )) - return Argument("run_mdata", dict, sub_fields=sub_fields, doc=doc_run_mdata) + return general_mdata_arginfo("run_mdata", ("train", "model_devi", "fp")) diff --git a/dpgen/simplify/arginfo.py b/dpgen/simplify/arginfo.py new file mode 100644 index 000000000..0fbfe606e --- /dev/null +++ b/dpgen/simplify/arginfo.py @@ -0,0 +1,13 @@ +from dargs import Argument + +from dpgen.arginfo import general_mdata_arginfo + +def simplify_mdata_arginfo() -> Argument: + """Generate arginfo for dpgen simplify mdata. + + Returns + ------- + Argument + arginfo + """ + return general_mdata_arginfo("simplify_mdata", ("train", "model_devi", "fp")) From 7441e08fc4bea7d90c5a22cc4d69ec65c23d16e8 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 11 Jun 2022 01:03:25 -0400 Subject: [PATCH 2/2] switching to new dargs directive --- doc/conf.py | 1 + doc/gen_arginfo.py | 30 ++---------------------------- doc/init/init-bulk-mdata.rst | 4 +++- doc/init/init-reaction-mdata.rst | 4 +++- doc/init/init-surf-mdata.rst | 4 +++- doc/simplify/simplify-mdata.rst | 4 +++- 6 files changed, 15 insertions(+), 32 deletions(-) diff --git a/doc/conf.py b/doc/conf.py index 9d5ecc006..99dce21b5 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -40,6 +40,7 @@ extensions = [ 'deepmodeling_sphinx', + 'dargs.sphinx', "sphinx_rtd_theme", 'myst_parser', 'sphinx.ext.autosummary', diff --git a/doc/gen_arginfo.py b/doc/gen_arginfo.py index 37981e45e..e51d44dc8 100644 --- a/doc/gen_arginfo.py +++ b/doc/gen_arginfo.py @@ -1,31 +1,5 @@ -from dpgen.generator.arginfo import ( - run_mdata_arginfo, -) -from dpgen.simplify.arginfo import ( - simplify_mdata_arginfo, -) -from dpgen.data.arginfo import ( - init_bulk_mdata_arginfo, - init_surf_mdata_arginfo, - init_reaction_mdata_arginfo, -) +from dpgen.generator.arginfo import run_mdata_arginfo -simplify_mdata_doc = simplify_mdata_arginfo().gen_doc(make_anchor=True) -with open('simplify-mdata-auto.rst', 'w') as f: - f.write(simplify_mdata_doc) - -init_bulk_mdata_doc = init_bulk_mdata_arginfo().gen_doc(make_anchor=True) -with open('init_bulk-mdata-auto.rst', 'w') as f: - f.write(init_bulk_mdata_doc) - -init_surf_mdata_doc = init_surf_mdata_arginfo().gen_doc(make_anchor=True) -with open('init_surf-mdata-auto.rst', 'w') as f: - f.write(init_surf_mdata_doc) - -init_reaction_mdata_doc = init_reaction_mdata_arginfo().gen_doc(make_anchor=True) -with open('init_reaction-mdata-auto.rst', 'w') as f: - f.write(init_reaction_mdata_doc) - -run_mdata_doc = run_mdata_arginfo().gen_doc(make_anchor=True) +run_mdata_doc = run_mdata_arginfo().gen_doc() with open('run-mdata-auto.rst', 'w') as f: f.write(run_mdata_doc) diff --git a/doc/init/init-bulk-mdata.rst b/doc/init/init-bulk-mdata.rst index 90641ba45..b3098e906 100644 --- a/doc/init/init-bulk-mdata.rst +++ b/doc/init/init-bulk-mdata.rst @@ -1,4 +1,6 @@ dpgen init_bulk machine parameters ================================== -.. include:: ../init_bulk-mdata-auto.rst +.. dargs:: + :module: dpgen.data.arginfo + :func: init_bulk_mdata_arginfo diff --git a/doc/init/init-reaction-mdata.rst b/doc/init/init-reaction-mdata.rst index 916e903d5..2fe35a0d8 100644 --- a/doc/init/init-reaction-mdata.rst +++ b/doc/init/init-reaction-mdata.rst @@ -1,4 +1,6 @@ dpgen init_reaction machine parameters ====================================== -.. include:: ../init_reaction-mdata-auto.rst +.. dargs:: + :module: dpgen.data.arginfo + :func: init_reaction_mdata_arginfo diff --git a/doc/init/init-surf-mdata.rst b/doc/init/init-surf-mdata.rst index 43039887c..35e8e322f 100644 --- a/doc/init/init-surf-mdata.rst +++ b/doc/init/init-surf-mdata.rst @@ -1,4 +1,6 @@ dpgen init_surf machine parameters ================================== -.. include:: ../init_surf-mdata-auto.rst +.. dargs:: + :module: dpgen.data.arginfo + :func: init_surf_mdata_arginfo diff --git a/doc/simplify/simplify-mdata.rst b/doc/simplify/simplify-mdata.rst index 191c2a7d5..995fc90f8 100644 --- a/doc/simplify/simplify-mdata.rst +++ b/doc/simplify/simplify-mdata.rst @@ -1,4 +1,6 @@ dpgen simplify machine parameters ================================= -.. include:: ../simplify-mdata-auto.rst +.. dargs:: + :module: dpgen.simplify.arginfo + :func: simplify_mdata_arginfo