diff --git a/README.md b/README.md index 3b16480f63d54616969919eb4b8da67d6b350ed8..9e088283c368d72d98851a25b32e9f36584b1b4b 100644 --- a/README.md +++ b/README.md @@ -10,13 +10,13 @@ evel repository for easier use by experimental chemists. The other modules produced by Mark Driver required for this work to function are: - * xmlvalidator [bitbucket](https://bitbucket.org/mdd31/xmlvalidator) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/utils/xmlvalidator) - * puresolventinformation [bitbucket](https://bitbucket.org/mdd31/puresolventinformation) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/ssimpleapps/puresolventinformation) - * resultsanalysis [bitbucket](https://bitbucket.org/mdd31/resultsanalysis) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/utils/resultsanalysis) - * phasexmlparser [bitbucket](https://bitbucket.org/mdd31/phasexmlparser) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/phasexmlparser) - * phasexmlcreator [bitbucket](https://bitbucket.org/mdd31/phasexmlcreator) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/phasexmlcreator) - * solventmapcreator [bitbucket](https://bitbucket.org/mdd31/solventmapcreator) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/ssimpleapps/solventmapcreator) - * ssip (specifically phasetransfer module) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssip) +* xmlvalidator [bitbucket](https://bitbucket.org/mdd31/xmlvalidator) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/utils/xmlvalidator) +* puresolventinformation [bitbucket](https://bitbucket.org/mdd31/puresolventinformation) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/ssimpleapps/puresolventinformation) +* resultsanalysis [bitbucket](https://bitbucket.org/mdd31/resultsanalysis) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/utils/resultsanalysis) +* phasexmlparser [bitbucket](https://bitbucket.org/mdd31/phasexmlparser) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/phasexmlparser) +* phasexmlcreator [bitbucket](https://bitbucket.org/mdd31/phasexmlcreator) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/phasexmlcreator) +* solventmapcreator [bitbucket](https://bitbucket.org/mdd31/solventmapcreator) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssiptools/ssimpleapps/solventmapcreator) +* ssip (specifically phasetransfer module) [CamGitlab](https://gitlab.developers.cam.ac.uk/ch/hunter/ssip) ### Clone this repository ### @@ -25,8 +25,9 @@ The other modules produced by Mark Driver required for this work to function are git clone https://bitbucket.org/mdd31/phasecalculator.git -*From University of Cambridge gitlab:* +*From University of Cambridge gitlab (ussing ssh):* + git clone ### Setting up the python environment ### @@ -69,10 +70,57 @@ The CLI has been implemented to enable operation in two modes: This uses the calculate option of the CLI. + python -m phasecalculator calculate -h + usage: __main__.py calculate [-h] -i FILE [--memreq MEMREQ] + + Calculation runner based on input System XML. + + optional arguments: + -h, --help show this help message and exit + -i FILE, -f FILE, --file FILE + filename for SystemCollectionXML (default: None) + --memreq MEMREQ memory specifier for jar call. Defaults to system + default. (default: None) + + Example Usage: + python -m phasecalculator calculate -f systemcollection.xml + + Where systemcollection.xml was generated with inpgen. For large phase sets you need to set memreq to match your current hardware limit. + + 2) Generate input XML for default solvents. This uses the inpgen option of the CLI. + python -m phasecalculator inpgen -h + usage: __main__.py inpgen [-h] [-p PHASES] -j JAR [-x SCRATCH] [-o OUT_DIR] + [-f] [-s] [--sim_type SIM_TYPE] [-v] + [--filename FILENAME] + + Input SystemCollection XML generation. + + optional arguments: + -h, --help show this help message and exit + -p PHASES, --phases PHASES + -j JAR, --jar JAR Phasetransfer jar path. (default: None) + -x SCRATCH, --scratch SCRATCH + scratch directory path. (default: scratch) + -o OUT_DIR, --out_dir OUT_DIR + output directory for calculation results (default: + output) + -f, --fgip Calculate FGIPs for input solvents (default: False) + -s, --sim Calculate similarity for input solvents (default: + False) + --sim_type SIM_TYPE similarity output type. (default: all) + -v, --vle Calculate VLE for input solvents (default: False) + --filename FILENAME filename for XML file. (default: systemcollection.xml) + + Example usage: + python -m phasecalculator inpgen -p $CONDA_PREFIX/lib/python3.7/site-packages/phasecalculator/test/resources/examplephasecomp.csv -f -j PATH_TO_JAR + + Where PATH_TO_JAR is replaced with the SSIP phasetransfer jar file location. + + See the help arguments for more information about the options. #### Example calculations ####