The code has been tested with the version of Gaussian that I was using at the time, Gaussian 09. The current code may or may not be compatible with newer and older versions of Gaussian. For this library to be useful, it should be able to parse the output of all modern versions.
The compatibility must first be determined and the information updated for all new version of Gaussian. I think this would be best achieved by tests, which would be parametrized with the file paths to the output of various Gaussian versions.
The following modules depend on the Gaussian output:
gaussian_format parses Gaussian log files, which could change at will
esp_util parses the fitting points, which should be in the well-defined format documented by resp, but are in fact Gaussian's own format. This format can change at will but I find it less likely.
cube_format parses the cube format, which is owned and documented by Gaussian. It can change at will but I find it even less likely, as it's documented and depended upon.
If older Gaussian versions are not compatible with the code, they will probably be just documented as unsupported. If newer versions turn out to be unsupported, the code will probably have to be refactored to support multiple Gaussian versions, which would be a separate Issue.
The code has been tested with the version of Gaussian that I was using at the time, Gaussian 09. The current code may or may not be compatible with newer and older versions of Gaussian. For this library to be useful, it should be able to parse the output of all modern versions.
The compatibility must first be determined and the information updated for all new version of Gaussian. I think this would be best achieved by tests, which would be parametrized with the file paths to the output of various Gaussian versions.
The following modules depend on the Gaussian output:
gaussian_formatparses Gaussian log files, which could change at willesp_utilparses the fitting points, which should be in the well-defined format documented byresp, but are in fact Gaussian's own format. This format can change at will but I find it less likely.cube_formatparses the cube format, which is owned and documented by Gaussian. It can change at will but I find it even less likely, as it's documented and depended upon.If older Gaussian versions are not compatible with the code, they will probably be just documented as unsupported. If newer versions turn out to be unsupported, the code will probably have to be refactored to support multiple Gaussian versions, which would be a separate Issue.