diff --git a/doc/conf.py b/doc/conf.py index 98227474d1..824503f8b6 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -15,47 +15,37 @@ import recommonmark from recommonmark.transform import AutoStructify -def mkindex_troubleshooting(): - oldfindex = open("troubleshooting/index.md", "r") - _oldlist = oldfindex.readlines() - oldlist = _oldlist[4:] +def mkindex(dirname): + dirname = dirname + "/" + oldfindex = open(dirname + "index.md", "r") + oldlist = oldfindex.readlines() oldfindex.close() - - newfindex = open("troubleshooting/index.md", "a") - for root, dirs, files in os.walk("./troubleshooting/", topdown=False): - for name in files: - if (name == "index.md"): - continue - if (name[-3:] == ".md"): - longname = "- ["+name[:-3]+"]("+name+")\n" - if (longname not in oldlist): - newfindex.write(longname) - - newfindex.close() -def mkindex_development(): - oldfindex = open("development/index.md", "r") - _oldlist = oldfindex.readlines() - oldlist = _oldlist[2:] - oldfindex.close() + oldnames = [] + for entry in oldlist: + _name = entry[entry.find("(")+1 : entry.find(")")] + oldnames.append(_name) - newfindex = open("development/index.md", "a") - for root, dirs, files in os.walk("./development/", topdown=False): - for name in files: - if (name == "index.md"): - continue - if (name[-3:] == ".md"): - longname = "- ["+name[:-3]+"]("+name+")\n" - if (longname not in oldlist): - newfindex.write(longname) - else: - if (name[-4:] == ".rst"): - longname = "- ["+name[:-4]+"]("+name+")\n" - if (longname not in oldlist): - newfindex.write(longname) + newfindex = open(dirname + "index.md", "a") + for root, dirs, files in os.walk(dirname, topdown=False): + newnames = [name for name in files if name != "index.md" and name not in oldnames] + for name in newnames: + f = open(dirname + name, "r") + _lines = f.readlines() + for _headline in _lines: + _headline = _headline.strip("#") + headline = _headline.strip() + if (len(headline) == 0 or headline[0] == "." or headline[0] == "="): + continue + else: + break + longname = "- ["+headline+"]"+"("+name+")\n" + newfindex.write(longname) + newfindex.close() + # -- Project information ----------------------------------------------------- project = 'DeePMD-kit' @@ -76,8 +66,8 @@ def mkindex_development(): # 'sphinx.ext.autosummary' # ] -mkindex_troubleshooting() -mkindex_development() +mkindex("troubleshooting") +mkindex("development") extensions = [ "sphinx_rtd_theme", diff --git a/doc/development/index.md b/doc/development/index.md index a2ac5eb7e2..cbc2135878 100644 --- a/doc/development/index.md +++ b/doc/development/index.md @@ -1,4 +1,4 @@ # Developer Guide -- [coding-conventions](coding-conventions.rst) -- [api](api.rst) +- [API](api.rst) +- [Coding Conventions](coding-conventions.rst) diff --git a/doc/troubleshooting/index.md b/doc/troubleshooting/index.md index 04e7b31812..0db7b82198 100644 --- a/doc/troubleshooting/index.md +++ b/doc/troubleshooting/index.md @@ -2,6 +2,9 @@ In consequence of various differences of computers or systems, problems may occur. Some common circumstances are listed as follows. If other unexpected problems occur, you're welcome to contact us for help. -- [installation](installation.md) -- [md-version-compatibility](md-version-compatibility.md) -- [model-compatability](model-compatability.md) + +- [Installation](installation.md) +- [The temperature undulates violently during early stages of MD](md-energy-undulation.md) +- [MD: cannot run LAMMPS after installing a new version of DeePMD-kit](md-version-compatibility.md) +- [Model compatability](model-compatability.md) +- [Do we need to set rcut < half boxsize ?](rcut.md) diff --git a/doc/troubleshooting/md-energy-undulation.md b/doc/troubleshooting/md-energy-undulation.md new file mode 100644 index 0000000000..f45a21cd72 --- /dev/null +++ b/doc/troubleshooting/md-energy-undulation.md @@ -0,0 +1,5 @@ +# The temperature undulates violently during early stages of MD + +This is probably because your structure is too far from the equlibrium configuration. + +Although, to make sure the potential model is truly accurate, we recommend to check model deviation. diff --git a/doc/troubleshooting/rcut.md b/doc/troubleshooting/rcut.md new file mode 100644 index 0000000000..74aafe72e1 --- /dev/null +++ b/doc/troubleshooting/rcut.md @@ -0,0 +1,7 @@ +# Do we need to set rcut < half boxsize ? + +When seeking the neighbors of atom i under periodic boundary condition, deepmd-kit considers all j atoms within cutoff Rcut from atom i in all mirror cells. + +So there is no limitation on the setting of Rcut. + +PS: The reason why some softwares require Rcut < half boxsize is that they only consider the nearest mirrors from the center cell. Deepmd-kit is totally different from them.