Home
Blog
Tutorials
Docs
DeePMD-kit
DP-GEN
dpdata
DPDispatcher
ABACUS
DeepFlame
DPTI
Publications
GitHub
Home
Blog
Tutorials
Docs
Publications
GitHub
dpdata
latest
Contents:
Overview
Try dpdata online
Command line interface
Supported Formats
Supported Drivers
Supported Minimizers
API documentation
Authors
dpdata
API documentation
dpdata package
dpdata.siesta package
Edit on GitHub
dpdata.siesta package
Submodules
dpdata.siesta.aiMD_output module
dpdata.siesta.aiMD_output.
covert_dimension
(
arr
,
num
)
[source]
dpdata.siesta.aiMD_output.
extract_keyword
(
fout
,
keyword
,
down_line_num
,
begin_column
,
read_column_num
,
is_repeated_read
,
column_num
)
[source]
dpdata.siesta.aiMD_output.
get_aiMD_frame
(
fname
)
[source]
dpdata.siesta.aiMD_output.
get_atom_name
(
fout
)
[source]
dpdata.siesta.aiMD_output.
get_atom_numbs
(
atomtypes
)
[source]
dpdata.siesta.aiMD_output.
get_atom_types
(
fout
,
atomnums
)
[source]
dpdata.siesta.aiMD_output.
get_single_line_tail
(
fin
,
keyword
,
num
=
1
)
[source]
dpdata.siesta.aiMD_output.
get_virial
(
fout
,
cell
)
[source]
dpdata.siesta.aiMD_output.
obtain_nframe
(
fname
)
[source]
dpdata.siesta.output module
dpdata.siesta.output.
extract_keyword
(
fout
,
keyword
,
down_line_num
,
begin_column
,
column_num
)
[source]
dpdata.siesta.output.
get_atom_name
(
fout
)
[source]
dpdata.siesta.output.
get_atom_numbs
(
atomtypes
)
[source]
dpdata.siesta.output.
get_atom_types
(
fout
,
atomnums
)
[source]
dpdata.siesta.output.
get_single_line_tail
(
fin
,
keyword
,
num
=
1
)
[source]
dpdata.siesta.output.
get_virial
(
fout
,
cells
)
[source]
dpdata.siesta.output.
obtain_frame
(
fname
)
[source]
Read the Docs
v: latest
Versions
master
latest
stable
Downloads
pdf
html
epub
On Read the Docs
Project Home
Builds