From fc174acdd3a6e46435e3b148983a2cb31edeffed Mon Sep 17 00:00:00 2001 From: likefallwind Date: Fri, 6 May 2022 21:23:50 +0800 Subject: [PATCH 1/2] Change Typo "short" --> "shot" --- doc/data/index.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/data/index.rst b/doc/data/index.rst index d5fa62648a..c9af5011af 100644 --- a/doc/data/index.rst +++ b/doc/data/index.rst @@ -2,7 +2,7 @@ Data ==== In this section, we will introduce how to convert the DFT labeled data into the data format used by DeePMD-kit. -The DeePMD-kit organize data in :code:`systems`. Each :code:`system` is composed by a number of :code:`frames`. One may roughly view a :code:`frame` as a snap short on an MD trajectory, but it does not necessary come from an MD simulation. A :code:`frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the :code:`frames` in one :code:`system` share the same number of atoms with the same type. +The DeePMD-kit organize data in :code:`systems`. Each :code:`system` is composed by a number of :code:`frames`. One may roughly view a :code:`frame` as a snap shot on an MD trajectory, but it does not necessary come from an MD simulation. A :code:`frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the :code:`frames` in one :code:`system` share the same number of atoms with the same type. .. toctree:: :maxdepth: 1 From 28aa2910821beee141e3452bdd2eb3322b381c76 Mon Sep 17 00:00:00 2001 From: likefallwind Date: Sat, 7 May 2022 13:47:17 +0800 Subject: [PATCH 2/2] Update index.md --- doc/data/index.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/data/index.md b/doc/data/index.md index 3e3582abf6..256b263aac 100644 --- a/doc/data/index.md +++ b/doc/data/index.md @@ -2,7 +2,7 @@ In this section, we will introduce how to convert the DFT labeled data into the data format used by DeePMD-kit. -The DeePMD-kit organize data in `systems`. Each `system` is composed by a number of `frames`. One may roughly view a `frame` as a snap short on an MD trajectory, but it does not necessary come from an MD simulation. A `frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the `frames` in one `system` share the same number of atoms with the same type. +The DeePMD-kit organize data in `systems`. Each `system` is composed by a number of `frames`. One may roughly view a `frame` as a snap shot on an MD trajectory, but it does not necessary come from an MD simulation. A `frame` records the coordinates and types of atoms, cell vectors if the periodic boundary condition is assumed, energy, atomic forces and virial. It is noted that the `frames` in one `system` share the same number of atoms with the same type. - [System](system.md) - [Formats of a system](data-conv.md)