From f36653caebd893eaa61dbedb0fddadd080110f11 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 15 Jul 2022 14:47:45 -0600 Subject: [PATCH 1/5] add a table with list of dump styles --- doc/src/Commands_all.rst | 1 + doc/src/Commands_bond.rst | 1 + doc/src/Commands_compute.rst | 1 + doc/src/Commands_dump.rst | 56 ++++++++++++++++++++++++++++++++++++ doc/src/Commands_fix.rst | 1 + doc/src/Commands_kspace.rst | 1 + doc/src/Commands_pair.rst | 1 + 7 files changed, 62 insertions(+) create mode 100644 doc/src/Commands_dump.rst diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index a868ad84fc..5e309c3ed0 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` General commands ================ diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index dcedbb72b4..e230426ab9 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` .. _bond: diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index bb0c3e9c2a..682a75f201 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` Compute commands ================ diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst new file mode 100644 index 0000000000..2867a2194d --- /dev/null +++ b/doc/src/Commands_dump.rst @@ -0,0 +1,56 @@ +.. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` + +Dump commands +============= + +An alphabetic list of all LAMMPS :doc:`dump ` commands. + +.. table_from_list:: + :columns: 5 + + * :doc:`atom ` + * :doc:`atom/adios ` + * :doc:`atom/gz ` + * :doc:`atom/mpiio ` + * :doc:`atom/zstd ` + * :doc:`cfg ` + * :doc:`cfg/gz ` + * :doc:`cfg/mpiio ` + * :doc:`cfg/uef ` + * :doc:`cfg/zstd ` + * :doc:`custom ` + * :doc:`custom/adios ` + * :doc:`custom/gz ` + * :doc:`custom/mpiio ` + * :doc:`custom/zstd ` + * :doc:`dcd ` + * :doc:`deprecated ` + * :doc:`h5md ` + * :doc:`image ` + * :doc:`local ` + * :doc:`local/gz ` + * :doc:`local/zstd ` + * :doc:`molfile ` + * :doc:`movie ` + * :doc:`netcdf ` + * :doc:`netcdf/mpiio ` + * :doc:`vtk ` + * :doc:`xtc ` + * :doc:`xyz ` + * :doc:`xyz/gz ` + * :doc:`xyz/mpiio ` + * :doc:`xyz/zstd ` + * :doc:`yaml ` + diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 4e40523c44..cb61cbe17b 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` Fix commands ============ diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 0f64338415..088789e321 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` KSpace solvers ============== diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index f9ddecc590..7f14132c9b 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -10,6 +10,7 @@ * :ref:`Dihedral styles ` * :ref:`Improper styles ` * :doc:`KSpace styles ` + * :doc:`Dump styles ` Pair_style potentials ====================== From c8ca8fb2d60165444f3ffb3e0429e01007ac711f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 15 Jul 2022 17:51:36 -0400 Subject: [PATCH 2/5] properly integrate the new file into the document toctree --- doc/src/Commands.rst | 1 + doc/src/Commands_dump.rst | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/Commands.rst b/doc/src/Commands.rst index 72a98159ff..32920b75fb 100644 --- a/doc/src/Commands.rst +++ b/doc/src/Commands.rst @@ -21,6 +21,7 @@ commands in it are used to define a LAMMPS simulation. Commands_pair Commands_bond Commands_kspace + Commands_dump .. toctree:: :maxdepth: 1 diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index 2867a2194d..12dd7b2321 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -15,7 +15,7 @@ Dump commands ============= -An alphabetic list of all LAMMPS :doc:`dump ` commands. +An alphabetic list of all LAMMPS :doc:`dump ` commands. .. table_from_list:: :columns: 5 From 698d3b06a58b596c2da7c76ffaad911b66377558 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 15 Jul 2022 21:23:08 -0400 Subject: [PATCH 3/5] update style checker script to also check dump styles --- doc/utils/check-styles.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py index 47d3dd5e3b..82de537863 100755 --- a/doc/utils/check-styles.py +++ b/doc/utils/check-styles.py @@ -60,7 +60,7 @@ reader = {} region = {} total = 0 -index_pattern = re.compile(r"^.. index:: (compute|fix|pair_style|angle_style|bond_style|dihedral_style|improper_style|kspace_style)\s+([a-zA-Z0-9/_]+)$") +index_pattern = re.compile(r"^.. index:: (compute|fix|pair_style|angle_style|bond_style|dihedral_style|improper_style|kspace_style|dump)\s+([a-zA-Z0-9/_]+)$") style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)") upper = re.compile("[A-Z]+") gpu = re.compile("(.+)/gpu$") @@ -84,7 +84,8 @@ def load_index_entries_in_file(path): def load_index_entries(): index = {'compute': set(), 'fix': set(), 'pair_style': set(), 'angle_style': set(), - 'bond_style': set(), 'dihedral_style': set(), 'improper_style': set(), 'kspace_style': set()} + 'bond_style': set(), 'dihedral_style': set(), 'improper_style': set(), + 'kspace_style': set(), 'dump': set()} rst_files = glob(os.path.join(doc_dir, '*.rst')) for f in rst_files: for command_type, style in load_index_entries_in_file(f): @@ -277,6 +278,7 @@ counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) ` counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",improper,'Improper',suffix=True) counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) ` -",improper,'Improper',suffix=False) counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) `",kspace,'KSpace',suffix=True) +counter += check_style('Commands_dump.rst', doc_dir, ":doc:`(.+) `",dump,'Dump',suffix=True) if counter: print(f"Found {counter} issue(s) with style lists") @@ -290,6 +292,7 @@ counter += check_style_index("bond_style", bond, index["bond_style"]) counter += check_style_index("dihedral_style", dihedral, index["dihedral_style"]) counter += check_style_index("improper_style", improper, index["improper_style"]) counter += check_style_index("kspace_style", kspace, index["kspace_style"]) +counter += check_style_index("dump", dump, index["dump"]) counter += check_style_index("pair_style", pair, index["pair_style"], skip=['meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm']) if counter: From b28f8bc70ea0939e5be46d6df5e2f105a287ea2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 15 Jul 2022 21:23:26 -0400 Subject: [PATCH 4/5] add missing index entries for dump style --- doc/src/dump.rst | 22 ++++++++++++++++++++++ doc/src/dump_image.rst | 1 + doc/src/dump_netcdf.rst | 1 + 3 files changed, 24 insertions(+) diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 843d2e4883..fb291a2bc3 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -1,4 +1,26 @@ .. index:: dump +.. index:: dump atom +.. index:: dump cfg +.. index:: dump custom +.. index:: dump dcd +.. index:: dump local +.. index:: dump xtc +.. index:: dump yaml +.. index:: dump xyz +.. index:: dump atom/gz +.. index:: dump cfg/gz +.. index:: dump custom/gz +.. index:: dump local/gz +.. index:: dump xyz/gz +.. index:: dump atom/mpiio +.. index:: dump cfg/mpiio +.. index:: dump custom/mpiio +.. index:: dump xyz/mpiio +.. index:: dump atom/zstd +.. index:: dump cfg/zstd +.. index:: dump custom/zstd +.. index:: dump xyz/zstd +.. index:: dump local/zstd dump command ============ diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 0aeab34f60..9b16a7c133 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -1,4 +1,5 @@ .. index:: dump image +.. index:: dump movie dump image command ================== diff --git a/doc/src/dump_netcdf.rst b/doc/src/dump_netcdf.rst index d53a0a3b12..04790f4986 100644 --- a/doc/src/dump_netcdf.rst +++ b/doc/src/dump_netcdf.rst @@ -1,4 +1,5 @@ .. index:: dump netcdf +.. index:: dump netcdf/mpiio dump netcdf command =================== From db9731bf3bb3c1e8997f20f5507ccaac36e92c6b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 15 Jul 2022 22:58:49 -0400 Subject: [PATCH 5/5] also index dump styles --- doc/src/Manual.rst | 1 + doc/src/dumps.rst | 8 ++++++++ 2 files changed, 9 insertions(+) create mode 100644 doc/src/dumps.rst diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 3d7c7ad8dd..962810181f 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -110,6 +110,7 @@ Command Reference angles dihedrals impropers + dumps fix_modify_atc_commands Bibliography diff --git a/doc/src/dumps.rst b/doc/src/dumps.rst new file mode 100644 index 0000000000..4a8f387338 --- /dev/null +++ b/doc/src/dumps.rst @@ -0,0 +1,8 @@ +Dump Styles +############### + +.. toctree:: + :maxdepth: 1 + :glob: + + dump*