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Add fixed-cell i-PI socket driver #7609

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5225369
Add fixed-cell i-PI socket driver
Jul 7, 2026
e0f70ca
Refactor i-PI socket driver into source_relax
Jul 9, 2026
fe2c2a3
Fix socket driver CI regressions
Jul 9, 2026
3635341
Reduce socket driver global dependencies
Jul 9, 2026
c86281f
Merge branch 'develop' into feature/fixed-cell-ipi-socket
Phorbol Jul 10, 2026
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8 changes: 7 additions & 1 deletion docs/advanced/input_files/input-main.md
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Original file line number Diff line number Diff line change
Expand Up @@ -584,6 +584,7 @@
- relax: perform structure relaxation calculations, the relax_nmax parameter depicts the maximal number of ionic iterations
- cell-relax: perform cell relaxation calculations
- md: perform molecular dynamics simulations
- socket: run as a socket client for external drivers using the i-PI protocol
- get_pchg: obtain partial (band-decomposed) charge densities (for LCAO basis only). See out_pchg for more information
- get_wf: obtain real space wave functions (for LCAO basis only). See out_wfc_norm and out_wfc_re_im for more information
- get_s: obtain the overlap matrix formed by localized orbitals (for LCAO basis with multiple k points). the file name is SR.csr with file format being the same as that generated by out_mat_hs2
Expand Down Expand Up @@ -840,7 +841,12 @@
### chg_extrap

- **Type**: String
- **Description**: Charge extrapolation method for MD and relaxation calculations.
- **Description**: Charge extrapolation method for MD, relaxation, and socket-driven calculations.

When set to default, ABACUS chooses second-order for md, first-order for
relax/cell-relax/socket, and atomic for other calculations. Socket-driven
molecular dynamics can explicitly set second-order if the external driver
updates structures smoothly enough for second-order extrapolation.
- **Default**: default

### nb2d
Expand Down
8 changes: 7 additions & 1 deletion docs/parameters.yaml
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Expand Up @@ -28,6 +28,7 @@ parameters:
* relax: perform structure relaxation calculations, the relax_nmax parameter depicts the maximal number of ionic iterations
* cell-relax: perform cell relaxation calculations
* md: perform molecular dynamics simulations
* socket: run as a socket client for external drivers using the i-PI protocol
* get_pchg: obtain partial (band-decomposed) charge densities (for LCAO basis only). See out_pchg for more information
* get_wf: obtain real space wave functions (for LCAO basis only). See out_wfc_norm and out_wfc_re_im for more information
* get_s: obtain the overlap matrix formed by localized orbitals (for LCAO basis with multiple k points). the file name is SR.csr with file format being the same as that generated by out_mat_hs2
Expand Down Expand Up @@ -328,7 +329,12 @@ parameters:
category: System variables
type: String
description: |
Charge extrapolation method for MD and relaxation calculations.
Charge extrapolation method for MD, relaxation, and socket-driven calculations.

When set to default, ABACUS chooses second-order for md, first-order for
relax/cell-relax/socket, and atomic for other calculations. Socket-driven
molecular dynamics can explicitly set second-order if the external driver
updates structures smoothly enough for second-order extrapolation.
default_value: default
unit: ""
availability: ""
Expand Down
15 changes: 11 additions & 4 deletions source/source_io/module_parameter/read_input_item_system.cpp
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Expand Up @@ -75,7 +75,7 @@ void ReadInput::item_system()
}
{
Input_Item item("calculation");
item.annotation = "scf; relax; md; cell-relax; nscf; get_s; get_wf; get_pchg; gen_bessel; gen_opt_abfs; test_memory; test_neighbour";
item.annotation = "scf; relax; md; socket; cell-relax; nscf; get_s; get_wf; get_pchg; gen_bessel; gen_opt_abfs; test_memory; test_neighbour";
item.category = "System variables";
item.type = "String";
item.description = R"(Specify the type of calculation.
Expand All @@ -85,6 +85,7 @@ void ReadInput::item_system()
* relax: perform structure relaxation calculations, the relax_nmax parameter depicts the maximal number of ionic iterations
* cell-relax: perform cell relaxation calculations
* md: perform molecular dynamics simulations
* socket: run as a socket client for external drivers using the i-PI protocol

@mohanchen mohanchen Jul 11, 2026

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do you have an example to demonstrate how to use this feature?

* get_pchg: obtain partial (band-decomposed) charge densities (for LCAO basis only). See out_pchg for more information
* get_wf: obtain real space wave functions (for LCAO basis only). See out_wfc_norm and out_wfc_re_im for more information
* get_s: obtain the overlap matrix formed by localized orbitals (for LCAO basis with multiple k points). the file name is SR.csr with file format being the same as that generated by out_mat_hs2
Expand All @@ -102,6 +103,7 @@ void ReadInput::item_system()
std::vector<std::string> callist = {"scf",
"relax",
"md",
"socket",
"cell-relax",
"nscf",
"get_s",
Expand Down Expand Up @@ -266,7 +268,7 @@ void ReadInput::item_system()
item.description = "If set to True, calculate the force at the end of the electronic iteration.";
item.default_value = "False";
item.reset_value = [](const Input_Item& item, Parameter& para) {
std::vector<std::string> use_force = {"cell-relax", "relax", "md"};
std::vector<std::string> use_force = {"cell-relax", "relax", "md", "socket"};
std::vector<std::string> not_use_force = {"get_wf", "get_pchg", "get_s"};
if (std::find(use_force.begin(), use_force.end(), para.input.calculation) != use_force.end())
{
Expand Down Expand Up @@ -873,7 +875,12 @@ Available options are:
item.annotation = "atomic; first-order; second-order; dm:coefficients of SIA";
item.category = "System variables";
item.type = "String";
item.description = "Charge extrapolation method for MD and relaxation calculations.";
item.description = R"(Charge extrapolation method for MD, relaxation, and socket-driven calculations.

When set to default, ABACUS chooses second-order for md, first-order for
relax/cell-relax/socket, and atomic for other calculations. Socket-driven
molecular dynamics can explicitly set second-order if the external driver
updates structures smoothly enough for second-order extrapolation.)";
item.default_value = "default";
read_sync_string(input.chg_extrap);
item.reset_value = [](const Input_Item& item, Parameter& para) {
Expand All @@ -882,7 +889,7 @@ Available options are:
para.input.chg_extrap = "second-order";
}
else if (para.input.chg_extrap == "default"
&& (para.input.calculation == "relax" || para.input.calculation == "cell-relax"))
&& (para.input.calculation == "relax" || para.input.calculation == "cell-relax" || para.input.calculation == "socket"))
{
para.input.chg_extrap = "first-order";
}
Expand Down
5 changes: 5 additions & 0 deletions source/source_io/test_serial/read_input_item_test.cpp
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Expand Up @@ -362,6 +362,11 @@ TEST_F(InputTest, Item_test)
it->second.reset_value(it->second, param);
EXPECT_EQ(param.input.chg_extrap, "first-order");

param.input.chg_extrap = "default";
param.input.calculation = "socket";
it->second.reset_value(it->second, param);
EXPECT_EQ(param.input.chg_extrap, "first-order");

param.input.chg_extrap = "default";
param.input.calculation = "none";
it->second.reset_value(it->second, param);
Expand Down
17 changes: 12 additions & 5 deletions source/source_main/driver_run.cpp
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Expand Up @@ -59,26 +59,33 @@ void Driver::driver_run()
unitcell::check_atomic_stru(ucell, PARAM.inp.min_dist_coef);

//! 2: initialize the ESolver (depends on a set-up ucell after `setup_cell`)
Input_para socket_esolver_inp = PARAM.inp;
const bool socket_mode = (socket_esolver_inp.calculation == "socket");
if (socket_mode)
{
socket_esolver_inp.calculation = "scf";

@mohanchen mohanchen Jul 11, 2026

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Thanks for the PR, but here it seems not appropriate to set the calculation as 'socket' first and then change it to 'scf', it may better to design another variable other than calculation

}
const Input_para& esolver_inp = socket_mode ? socket_esolver_inp : PARAM.inp;

this->init_hardware();

ModuleESolver::ESolver* p_esolver = ModuleESolver::init_esolver(PARAM.inp, ucell);
ModuleESolver::ESolver* p_esolver = ModuleESolver::init_esolver(esolver_inp, ucell);

//! 3: initialize Esolver and fill json-structure
p_esolver->before_all_runners(ucell, PARAM.inp);
p_esolver->before_all_runners(ucell, esolver_inp);

// this Json part should be moved to before_all_runners, mohan 2024-05-12
#ifdef __RAPIDJSON
Json::gen_stru_wrapper(&ucell);
#endif

const std::string cal = PARAM.inp.calculation;

//! 4: different types of calculations
const std::string cal = PARAM.inp.calculation;
if (cal == "md")
{
Run_MD::md_line(ucell, p_esolver, PARAM);
}
else if (cal == "scf" || cal == "relax" || cal == "cell-relax" || cal == "nscf")
else if (cal == "scf" || cal == "relax" || cal == "cell-relax" || cal == "nscf" || cal == "socket")
{
Relax_Driver rl_driver;
rl_driver.relax_driver(p_esolver, ucell, PARAM.inp, GlobalV::ofs_running);
Expand Down
2 changes: 2 additions & 0 deletions source/source_relax/CMakeLists.txt
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Expand Up @@ -2,6 +2,8 @@ add_library(
relax
OBJECT
relax_data.cpp
ipi_socket.cpp

@mohanchen mohanchen Jul 11, 2026

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seems better to name the file name as socket_ipi.cpp, consistent with the socket_driver.cpp

socket_driver.cpp
cg_base.cpp
relax_driver.cpp
relax_sync.cpp
Expand Down
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