Merge branch 'status_command' into 'master'

Status command

See merge request npneq/inq!1171

src/inq/inq.hpp

@@ -40,6 +40,7 @@
 #include <interface/run.hpp>
 #include <interface/species.hpp>
 #include <interface/spectrum.hpp>
+#include <interface/status.hpp>
 #include <interface/theory.hpp>
 #include <interface/units.hpp>
 #include <interface/util.hpp>

src/interface/status.hpp

@@ -0,0 +1,98 @@
+/* -*- indent-tabs-mode: t -*- */
+
+#ifndef INQ__INTERFACE__STATUS
+#define INQ__INTERFACE__STATUS
+
+// Copyright (C) 2019-2024 Lawrence Livermore National Security, LLC., Xavier Andrade, Alfredo A. Correa
+//
+// This Source Code Form is subject to the terms of the Mozilla Public
+// License, v. 2.0. If a copy of the MPL was not distributed with this
+// file, You can obtain one at https://mozilla.org/MPL/2.0/.
+
+#include <input/environment.hpp>
+#include <interface/cell.hpp>
+#include <interface/ions.hpp>
+#include <interface/electrons.hpp>
+#include <interface/kpoints.hpp>
+#include <interface/ground_state.hpp>
+#include <interface/results_ground_state.hpp>
+#include <interface/real_time.hpp>
+#include <interface/results_real_time.hpp>
+#include <interface/species.hpp>
+#include <interface/theory.hpp>
+
+namespace inq {
+namespace interface {
+
+struct {
+
+	constexpr auto name() const {
+		return "status";
+	}
+
+	constexpr auto one_line() const {
+		return "Shows the status of the currently simulation";
+	}
+
+	constexpr auto help() const {
+		return R""""(
+
+The 'status' command
+==================
+
+Prints all the currently defined parameters and available results.
+
+)"""";
+	}
+
+	static void status() {
+		interface::cell.status();
+		interface::ions.status();
+		interface::species.status();
+		interface::kpoints.status();
+		interface::electrons.status();
+		interface::theory.status();
+		interface::ground_state.status();
+		interface::results_ground_state.status();
+		interface::real_time.status();
+		interface::results_real_time.status();
+	}
+
+	template <typename ArgsType>
+	void command(ArgsType const & args, bool quiet) const {
+
+		using utils::str_to;
+
+		if(args.size() == 0) {
+			status();
+			actions::normal_exit();
+		}
+
+		if(input::environment::global().comm().root()) actions::error(input::environment::global().comm(), "Invalid syntax in the status command");
+	}
+
+#ifdef INQ_PYTHON_INTERFACE
+	template <class PythonModule>
+	void python_interface(PythonModule & module) const {
+		module.def("status", &status);
+	}
+#endif
+
+} const status;
+
+}
+}
+#endif
+
+#ifdef INQ_INTERFACE_STATUS_UNIT_TEST
+#undef INQ_INTERFACE_STATUS_UNIT_TEST
+
+#include <catch2/catch_all.hpp>
+
+TEST_CASE(INQ_TEST_FILE, INQ_TEST_TAG) {
+
+	using namespace inq;
+	using namespace Catch::literals;
+
+}
+#endif

src/interface/theory.hpp

@@ -121,10 +121,14 @@ These are the options available:
 )"""";
 	}	
 
-	void operator()() const {
+	static void status() {
 		auto theo = options::theory::load(".inq/default_theory");
 		if(input::environment::global().comm().root()) std::cout << theo;
 	}
+
+	void operator()() const {
+		status();
+	}
 
 	void non_interacting() const{
 		auto theo = options::theory::load(".inq/default_theory").non_interacting();

src/main/inq.cpp

@@ -32,29 +32,14 @@ int main(int argc, char* argv[]) {
 		+ interface::item(interface::run)
 		+ interface::item(interface::species)
 		+ interface::item(interface::spectrum)
+		+ interface::item(interface::status)
 		+ interface::item(interface::theory)
 		+ interface::item(interface::util);
 
 	auto all_helpers =
 		interface::item(interface::units)
 		+ interface::item(interface::results);
 
-	if(argc == 1){
-		if(comm.root()) {
-			std::cout << "\n";
-			std::cout << "Usage: inq <command> [arguments]\n\n";
-			std::cout << "The following commands are available:\n";
-			std::cout << interface::list_item("help", "Prints detailed information about other commands");
-			std::cout << all_commands.list();
-			std::cout << "\n";
-			std::cout << "And the following options:\n";
-			std::cout << interface::list_item("-q,--quiet", "Run silently, do not print information unless explicitly asked to");
-			std::cout << interface::list_item("-d,--debug", "Print debug information (useful for inq developers)");
-			std::cout << std::endl;
-		}
-		interface::actions::normal_exit();
-	}
-
 	interface::history_file.add_entry(argc, argv);
 
 	auto quiet = false;
@@ -70,6 +55,11 @@ int main(int argc, char* argv[]) {
 	for(int iarg = 1; iarg < argc; iarg++) {
 		auto arg = std::string(argv[iarg]);
 
+		if(arg == "-h" or arg == "--help") {
+			args = {"help"};
+			break;
+		}
+
 		if(arg == "-q" or arg == "--quiet") {
 			quiet = true;
 			continue;
@@ -123,7 +113,11 @@ int main(int argc, char* argv[]) {
 		}
 		std::cout << "|" << std::endl;
 	}
-
+
+	if(args.size() == 0){
+		args = {"status"};
+	}
+
 	auto command = args[0];
 	args.erase(args.begin());
 
@@ -133,10 +127,17 @@ int main(int argc, char* argv[]) {
 		if(args.size() == 0){
 			if(comm.root()) {
 				std::cout << "\n";
-				std::cout << "Usage: inq help <command>\n\n";
-				std::cout << "The 'help' command prints detailed information about other inq commands:\n\n";
+				std::cout << "Usage: inq <command> [arguments]\n\n";
+				std::cout << "The following commands are available:\n";
+				std::cout << interface::list_item("help", "Prints detailed information about other commands");
 				std::cout << all_commands.list();
-				std::cout << "\nThere is also some additional help topics you can read:\n\n";
+				std::cout << "\n";
+				std::cout << "And the following options:\n";
+				std::cout << interface::list_item("-h,--help",  "Prints this help dialog");
+				std::cout << interface::list_item("-q,--quiet", "Run silently, do not print information unless explicitly asked to");
+				std::cout << interface::list_item("-d,--debug", "Print debug information (useful for inq developers)");
+				std::cout << "\nTo get more information about any command use: inq help <command>\n";
+				std::cout << "\nBesides commands, there is also some additional help topics you can read with 'help':\n\n";
 				std::cout << all_helpers.list();
 				std::cout << std::endl;
 			}

src/options/electrons.hpp

@@ -218,7 +218,7 @@ class electrons {
 		if(not self.spin_.has_value()) out << " *";
 		out << "\n";
 
-		out << "\n  * default values" << std::endl;
+		out << "\n  * default values\n" << std::endl;
 
 		return out;
 	}

src/options/ground_state.hpp

@@ -212,7 +212,7 @@ class ground_state {
 		if(not self.mixing_.has_value()) out << " *";
 		out << "\n";
 
-		out << "\n  * default values" << std::endl;
+		out << "\n  * default values\n" << std::endl;
 
 		return out;
 	}

src/options/real_time.hpp

@@ -265,7 +265,7 @@ class real_time {
 		if(self.obs_.empty()) out << " *";
 		out << "\n";
 
-		out << "\n  * default values" << std::endl;
+		out << "\n  * default values\n" << std::endl;
 
 		return out;
 	}

src/options/theory.hpp

@@ -165,13 +165,13 @@ class theory {
 		out << "Theory:\n";
 
 		if(not self.hartree_potential() and self.exchange() == XC_NONE and self.correlation() == XC_NONE){
-			out << " Non-interacting electrons" << std::endl;
+			out << "  non-interacting electrons\n" << std::endl;
 			return out;
 		}
 
 		if(self.hartree_potential() and self.exchange() == XC_NONE and self.correlation() == XC_NONE){
-			out << " Hartree (with self-interaction)\n\n";
-			out << " [1] D. R. Hartree, Math. Proc. Camb. Philos. Soc. 24 1, 111 (1928)" << std::endl;
+			out << "  Hartree (with self-interaction)\n\n";
+			out << "  [1] D. R. Hartree, Math. Proc. Camb. Philos. Soc. 24 1, 111 (1928)\n" << std::endl;
 			return out;
 		}
 
@@ -190,6 +190,8 @@ class theory {
 			out << "    " << c_func.family_name() << " - " << c_func.name() << "\n\n";
 			out << c_func.references("    ") << "\n";
 		}
+
+		out << std::endl;
 
 		return out;
 	}

tests/help.sh

@@ -5,7 +5,6 @@ set -x #output commands to the terminal
 
 #Test the help commands
 
-inq
 inq help
 inq help clear
 inq help cell