Commit 43ad0095 authored by Lauri Himanen's avatar Lauri Himanen
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Update README.md

parent 7d5783c2
......@@ -26,27 +26,23 @@ overridden only where necesssary.
# Upload Folder Structure, File Naming and CP2K Settings
## CP2K Settings
## Notes for Uploaders
The CP2K input setting
[PRINT_LEVEL](https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#PRINT_LEVEL)
controls the amount of details that are outputted during the calculation. The
higher this setting is, the more can be parsed from the upload.
## Structure
The following upload structure will maximize the amount of parsed contents. If
the parser cannot find certain files from their assumed locations, they are
simply ignored.
-The input file is assumed to be on the same folder as the output file. The
name of the input file is read from the output file, where it is stated
without the full path.
The parser will try to find the paths to all the input and output files, but if
they are located very deep inside some folder structure or outside the folder
where the output file is, the parser will not be able to locate them. For this
reason it is recommended to keep the upload structure as flat as possible.
# Standalone Mode
The parser is designed to be usable also outside the NoMaD project as a
separate python package. This standalone python-only mode is primarily for
people who want to easily access the parser without the need to setup the whole
"NOMAD Stack". It is also used when running custom unit tests found in the
folder "cp2k/test/unittests". Here is an example of the call syntax:
folder *cp2k/test/unittests*. Here is an example of the call syntax:
```python
from cp2kparser import CP2KParser
......@@ -72,7 +68,7 @@ This section describes some of the guidelines that are used in the development
of this parser.
## Documentation
This parser follows the [google style
This parser tries to follow the [google style
guide](https://google.github.io/styleguide/pyguide.html?showone=Comments#Comments)
for documenting python code. Documenting makes it much easier to follow the
logic behind your parser.
......@@ -85,8 +81,8 @@ but can only test that the data is outputted in the correct format and
according to some general rules. These tests cannot verify that the contents
are correct.
In order to truly test the parser output, unit testing is needed. This unit
tests for this parser are located in test/unittests. Unit tests provide one way
In order to truly test the parser output, unit testing is needed. The unit
tests for this parser are located in **cp2k/test/unittests**. Unit tests provide one way
to test each parseable quantity and python has a very good [library for unit
testing](https://docs.python.org/2/library/unittest.html). When the parser
supports a new quantity it is quite fast to create unit tests for it. These
......@@ -114,3 +110,7 @@ easier:
supposed to be written only once in the file. The [format
specification](http://www.wwpdb.org/documentation/file-format) states that
different configurations should start with MODEL and end with ENDMDL tags.
- The output file should contain the paths/filenames of different input and
output files that are accessed during the program run. This data is already
available for some files (input file, most files produced by MD), but many
are not mentioned.
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