From 7b590905d6d999ce5c3f0c1df58ce1778bb3befa Mon Sep 17 00:00:00 2001 From: brucefan1983 Date: Wed, 21 Aug 2024 23:23:30 +0800 Subject: [PATCH] fix stress convention --- doc/nep/input_files/train_test_xyz.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/nep/input_files/train_test_xyz.rst b/doc/nep/input_files/train_test_xyz.rst index f32d550ff..9cbae63ac 100644 --- a/doc/nep/input_files/train_test_xyz.rst +++ b/doc/nep/input_files/train_test_xyz.rst @@ -39,8 +39,8 @@ Essentially any keyword is allowed, but we only read the following ones: * :attr:`energy=energy_value` such as :attr:`energy=-123.4` is mandatory and gives the target energy of the structure, which is :math:`-123.4` eV in this example. * :attr:`virial="vxx vxy vxz vyx vyy vyz vzx vzy vzz"` is optional and gives the :math:`3\times3` virial tensor of the structure in eV. Positive and negative values represent compressed and stretched states, respectively. -* :attr:`stress="sxx sxy sxz syx syy syz szx szy szz"` is optional and gives the :math:`3\times3` stress tensor of the structure in eV/Å:math:`^3`. - Positive and negative values represent compressed and stretched states, respectively. +* :attr:`stress="sxx sxy sxz syx syy syz szx szy szz"` is optional and gives the :math:`3\times3` stress tensor of the structure in eV/Å\ :math:`^3`. + Positive and negative values represent stretched and compressed states, respectively. If both :attr:`virial` and :attr:`stress` are present the former is used. * :attr:`weight=relative_weight` is optional and gives the relative weight for the current structure in the total loss function. * :attr:`properties=property_name:data_type:number_of_columns` is mandatory but only read the following items: