#include <cli.hpp>
Public Attributes | |
| bool | check_only = false |
| bool | distribute_bands = false |
| std::string | format |
| std::string | input_file |
| std::string | log_file |
| std::string | log_level |
| Requested log level ("trace" ... "off"); empty means keep the default. | |
| std::string | material_file |
| int | number_of_kpoint_pools = 0 |
| Number of k-point pools (MPI binary only). 0 = execution policy default. | |
| bool | number_of_kpoint_pools_was_set = false |
Whether --pools was present, so an input-file value can be honored otherwise. | |
| std::string | precision |
| bool | print_version = false |
| bool q3::cli::Options::check_only = false |
--check: read the input, report what it resolved to, and exit without running anything. For a drop-in replacement the first question a user has about someone else's deck is "will this even be read, and as what?", and answering it should not cost an SCF.
Definition at line 112 of file cli.hpp.
Referenced by q3::cli::parse_options().
| bool q3::cli::Options::distribute_bands = false |
Divide the bands of a pool across its ranks instead of its reciprocal-space coefficients (MPI binary only). Each rank then keeps whole coefficient vectors, so its transforms are local and serial, and gamma-only, stress and export stay available – all of which the slab split gives up.
Definition at line 100 of file cli.hpp.
Referenced by q3::cli::parse_options().
| std::string q3::cli::Options::format |
Explicit input format from --format, e.g. "qe"; empty means detect.
Detection is by file name, extension or directory contents, so an input renamed by a workflow tool, or one in a directory named something unexpected, needs a way to say what it is.
Definition at line 87 of file cli.hpp.
Referenced by q3::cli::parse_options(), and q3::cli::read_input().
| std::string q3::cli::Options::input_file |
The input path. Empty when none was given, which is not an error when a registered input format claims the working directory: some formats are run with no arguments from the directory holding the input. The entry point decides what an empty value means.
Definition at line 79 of file cli.hpp.
Referenced by q3::cli::parse_options(), and q3::cli::read_input().
| std::string q3::cli::Options::log_file |
--log-file <path>: also write the log to a file. Empty means console only. Under MPI each non-root rank writes to <path>.<rank>, since the console carries rank 0 alone and a rank that fails on its own has nowhere else to say so.
Definition at line 119 of file cli.hpp.
Referenced by q3::cli::parse_options().
| std::string q3::cli::Options::log_level |
Requested log level ("trace" ... "off"); empty means keep the default.
Definition at line 89 of file cli.hpp.
Referenced by q3::cli::parse_options(), and q3::cli::read_input().
| std::string q3::cli::Options::material_file |
--material <file>: run the input as one geometry step of a relaxation, an SCF at the cell and positions of this ESSE material (see run_at_material). How q3.workflows relaxes any input on any binary.
Definition at line 132 of file cli.hpp.
Referenced by q3::cli::parse_options(), and q3::cli::read_input().
| int q3::cli::Options::number_of_kpoint_pools = 0 |
Number of k-point pools (MPI binary only). 0 = execution policy default.
Definition at line 91 of file cli.hpp.
Referenced by q3::cli::parse_options().
| bool q3::cli::Options::number_of_kpoint_pools_was_set = false |
Whether --pools was present, so an input-file value can be honored otherwise.
Definition at line 93 of file cli.hpp.
Referenced by q3::cli::parse_options().
| std::string q3::cli::Options::precision |
Requested precision mode (GPU binaries only): "double" or "mixed". Empty means the binary's default. Validated by the GPU entry point.
Definition at line 105 of file cli.hpp.
Referenced by q3::cli::parse_options().
| bool q3::cli::Options::print_version = false |
--version: print the build identity and exit. Separate from the run because the answer must not depend on having a valid input: the question is asked precisely when a result is in doubt, and by scripts recording what produced one.
Definition at line 126 of file cli.hpp.
Referenced by q3::cli::parse_options().
1.9.8 