add python tool to detect and remove (if desired) error docs from headers

also document the tools in the manual.

doc/src/Tools.rst

@@ -87,7 +87,7 @@ Miscellaneous tools
 .. table_from_list::
    :columns: 6
 
-   * :ref:`CMake <cmake>`
+   * :ref:`LAMMPS coding standards <coding_standard>`
    * :ref:`emacs <emacs>`
    * :ref:`i-pi <ipi>`
    * :ref:`kate <kate>`
@@ -189,27 +189,32 @@ for the :doc:`chain benchmark <Speed_bench>`.
 
 ----------
 
-.. _cmake:
+.. _coding_standard:
 
-CMake tools
------------
+LAMMPS coding standard
+----------------------
 
-The ``cmbuild`` script is a wrapper around using ``cmake --build <dir>
---target`` and allows compiling LAMMPS in a :ref:`CMake build folder
-<cmake_build>` with a make-like syntax regardless of the actual build
-tool and the specific name of the program used (e.g. ``ninja-v1.10`` or
-``gmake``) when using ``-D CMAKE_MAKE_PROGRAM=<name>``.
+The ``coding_standard`` folder contains multiple python scripts to
+check for and apply some LAMMPS coding conventions.  The following
+scripts are available:
 
 .. parsed-literal::
 
-  Usage: cmbuild [-v] [-h] [-C <dir>] [-j <num>] [<target>]
+   permissions.py   # detects if sources have executable permissions and scripts have not
+   whitespace.py    # detects TAB characters and trailing whitespace
+   homepage.py      # detects outdated LAMMPS homepage URLs (pointing to sandia.gov instead of lammps.org)
+   errordocs.py     # detects deprecated error docs in header files
 
-  Options:
-    -h                print this message
-    -j <NUM>          allow processing of NUM concurrent tasks
-    -C DIRECTORY      execute build in folder DIRECTORY
-    -v                produce verbose output
+The tools need to be given the main folder of the LAMMPS distribution
+or individual file names as argument and will by default check them
+and report any non-compliance.  With the optional ``-f`` argument the
+corresponding script will try to change the non-compliant file(s) to
+match the conventions.
 
+For convenience this scripts can also be invoked by the make file in
+the ``src`` folder with, `make check-whitespace` or `make fix-whitespace`
+to either detect or edit the files.  Correspondingly for the other python
+scripts. `make check` will run all checks.
 
 ----------
 

src/Makefile

@@ -472,6 +472,8 @@ tar:
 	@cd STUBS; $(MAKE)
 	@echo "Created $(ROOT)_src.tar.gz"
 
+check: check-whitespace check-permissions check-homepage check-errordocs
+
 check-whitespace:
 	$(PYTHON) ../tools/coding_standard/whitespace.py ..
 
@@ -490,6 +492,12 @@ check-homepage:
 fix-homepage:
 	$(PYTHON) ../tools/coding_standard/homepage.py .. -f
 
+check-errordocs:
+	$(PYTHON) ../tools/coding_standard/errordocs.py ..
+
+fix-errordocs:
+	$(PYTHON) ../tools/coding_standard/errordocs.py .. -f
+
 format-src:
 	clang-format -i --verbose --style=file *.cpp *.h */*.cpp */*.h
 

tools/README

@@ -16,7 +16,6 @@ amber2lmp              python scripts for using AMBER to setup LAMMPS input
 binary2txt             convert a LAMMPS dump file from binary to ASCII text
 ch2lmp                 convert CHARMM files to LAMMPS input
 chain                  create a data file of bead-spring chains
-cmake                  tools and scripts for use with CMake
 coding_standard        python scripts to detect and fix some LAMMPS conventions
 colvars                post-process output of the fix colvars command
 createatoms            generate lattices of atoms within a geometry

tools/cmake/cmbuild

@@ -1,69 +0,0 @@
-#!/bin/bash
-# make like wrapper around "cmake --build"
-# (c) 2020 Axel Kohlmeyer <akohlmey@temple.edu>
-# This file is in the public domain
-
-WORKDIR="${PWD}"
-PARAMS=""
-MYARGS=""
-
-usage()
-{
-   echo "Usage: cmbuild [-v] [-h] [-C <dir>] [-j <num>] [<target>]" >&2
-}
-
-help()
-{
-   usage
-   cat >&2 <<EOF
-
-Options:
-  -h                print this message
-  -j <NUM>          allow processing of NUM concurrent tasks
-  -C DIRECTORY      execute build in folder DIRECTORY
-  -v                produce verbose output
-EOF
-}
-
-while (( "$#" )); do
-    case "$1" in
-      -C)
-        WORKDIR="$2"
-        shift 2
-        ;;
-      -v)
-        MYARGS="${MYARGS} -v"
-        shift
-        ;;
-      -h)
-        help
-        exit 2
-        ;;
-      -j)
-        MYARGS="${MYARGS} -j $2"
-        shift 2
-        ;;
-      --)
-        shift
-        break
-        ;;
-      -*)
-        echo "Error: Unsupported flag $1" >&2
-        echo
-        usage
-        exit 1
-        ;;
-      *)
-        PARAMS="${PARAMS} $1"
-        shift
-        ;;
-    esac
-done
-
-if [ ! -f "${WORKDIR}/CMakeCache.txt" ] ; then
-   echo "Must execute in a CMake build directory or use -C flag to select one" >&2
-   exit 3
-fi
-
-eval set -- "${PARAMS} $@"
-exec cmake --build "${WORKDIR}" ${MYARGS} --target "$@"

tools/coding_standard/README

@@ -2,4 +2,6 @@ These Python scripts help to detect whether files in the repository
 conform to LAMMPS coding conventions or not, and can fix those issues, too.
 
 permissions.py   detects if sources have executable permissions and scripts have not
-whitespace.py    (currently) detects trailing whitespace
+whitespace.py    detects TAB characters and trailing whitespace
+homepage.py      detects outdated LAMMPS homepage URLs (pointing to sandia.gov instead of lammps.org)
+errordocs.py     detects deprecated error docs in header files

tools/coding_standard/errordocs.py

@@ -0,0 +1,148 @@
+#!/usr/bin/env python3
+# Utility for detecting leftover error/warning docs in header files
+#
+# Written by Axel Kohlmeyer (Temple University)
+from __future__ import print_function
+import sys
+
+if sys.version_info.major < 3:
+    sys.exit('This script must be run with Python 3.5 or later')
+
+if sys.version_info.minor < 5:
+    sys.exit('This script must be run with Python 3.5 or later')
+
+import os
+import glob
+import re
+import yaml
+import argparse
+import shutil
+
+DEFAULT_CONFIG = """
+recursive: true
+include:
+    - src/**
+patterns:
+    - "*.h"
+"""
+
+def check_errordocs(f):
+    pattern = re.compile(r'^ */\* *ERROR/WARNING messag')
+    lineno = 1
+    errors = set()
+
+    for line in f:
+        if pattern.match(line):
+            errors.add(lineno)
+        lineno += 1
+
+    return errors
+
+def check_file(path):
+    if path.find('errordocs.py') >= 0: return { 'errordocs_errors' : '' }
+    encoding = 'UTF-8'
+    errordocs_errors = set()
+    try:
+        with open(path, 'r') as f:
+            errordocs_errors = check_errordocs(f)
+    except UnicodeDecodeError:
+        encoding = 'ISO-8859-1'
+        try:
+            with open(path, 'r', encoding=encoding) as f:
+                errordocs_errors = check_errordocs(f)
+        except Exception:
+            encoding = 'unknown'
+
+    return {
+        'errordocs_errors': errordocs_errors,
+        'encoding': encoding
+    }
+
+def fix_file(path, check_result):
+    if path.find('errordocs.py') >= 0: return
+    newfile = path + ".modified"
+    pattern = re.compile(r'[\n\r ]* */\* *ERROR/WARNING *messag.*\*/', re.DOTALL)
+    with open(newfile, 'w', encoding='UTF-8') as out:
+        with open(path, 'r', encoding=check_result['encoding']) as src:
+            filetxt = re.sub(pattern,'', src.read());
+            print(filetxt, end='', file=out)
+    shutil.copymode(path, newfile)
+    shutil.move(newfile, path)
+
+def check_folder(directory, config, fix=False, verbose=False):
+    success = True
+    files = []
+
+    for base_path in config['include']:
+        for pattern in config['patterns']:
+            path = os.path.join(directory, base_path, pattern)
+            files += glob.glob(path, recursive=config['recursive'])
+
+    for f in files:
+        path = os.path.normpath(f)
+
+        if verbose:
+            print("Checking file:", path)
+
+        result = check_file(path)
+
+        has_resolvable_errors = False
+
+        for lineno in result['errordocs_errors']:
+            print("[Error] Found LAMMPS errordocs @ {}:{}".format(path, lineno))
+            has_resolvable_errors = True
+
+        if has_resolvable_errors:
+            if fix:
+                print("Applying automatic fixes to file:", path)
+                fix_file(path, result)
+            else:
+                success = False
+
+    return success
+
+def main():
+    parser = argparse.ArgumentParser(description='Utility for detecting and fixing whitespace issues in LAMMPS')
+    parser.add_argument('-c', '--config', metavar='CONFIG_FILE', help='location of a optional configuration file')
+    parser.add_argument('-f', '--fix', action='store_true', help='automatically fix URLs')
+    parser.add_argument('-v', '--verbose', action='store_true', help='verbose output')
+    parser.add_argument('DIRECTORY', help='directory (or file) that should be checked')
+    args = parser.parse_args()
+    lammpsdir = os.path.abspath(os.path.expanduser(args.DIRECTORY))
+
+    if args.config:
+        with open(args.config, 'r') as cfile:
+            config = yaml.load(cfile, Loader=yaml.FullLoader)
+    else:
+        config = yaml.load(DEFAULT_CONFIG, Loader=yaml.FullLoader)
+
+    if os.path.isdir(lammpsdir):
+        if not check_folder(lammpsdir, config, args.fix, args.verbose):
+           sys.exit(1)
+    else:
+        success = True
+        path = os.path.normpath(lammpsdir)
+
+        if args.verbose:
+            print("Checking file:", path)
+
+        result = check_file(path)
+
+        has_resolvable_errors = False
+
+        for lineno in result['errordocs_errors']:
+            print("[Error] Found LAMMPS errordocs @ {}:{}".format(path, lineno))
+            has_resolvable_errors = True
+
+        if has_resolvable_errors:
+            if args.fix:
+                print("Applying automatic fixes to file:", path)
+                fix_file(path, result)
+            else:
+                success = False
+
+        if not success:
+            sys.exit(1)
+
+if __name__ == "__main__":
+    main()