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fix dplr: set the positions of WCs to those of the real atoms in end_of_step #4084

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fix dplr: set the positions of WCs to those of the real atoms in end_of_step #4084

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5341136
reside WCs on their corresponding real atoms in setup_pre_exchange
Yi-FanLi Aug 28, 2024
54b53df
build and push docker image in Yi-FanLi repo
Yi-FanLi Aug 28, 2024
7cbcb79
reside WCs on their corresponding real atoms in pre_exchange
Yi-FanLi Aug 29, 2024
c4328e6
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Aug 29, 2024
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4 changes: 2 additions & 2 deletions .github/workflows/build_wheel.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -160,13 +160,13 @@ jobs:
id: meta
uses: docker/metadata-action@v5
with:
images: ghcr.io/deepmodeling/deepmd-kit
images: ghcr.io/Yi-FanLi/deepmd-kit

- name: Build and push Docker image
uses: docker/build-push-action@v6
with:
context: source/install/docker
push: ${{ github.repository_owner == 'deepmodeling' && github.event_name == 'push' && github.actor != 'dependabot[bot]' }}
push: ${{ github.repository_owner == 'Yi-FanLi' && github.event_name == 'push' && github.actor != 'dependabot[bot]' }}
tags: ${{ steps.meta.outputs.tags }}${{ matrix.variant }}
labels: ${{ steps.meta.outputs.labels }}
build-args: |
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14 changes: 11 additions & 3 deletions source/lmp/fix_dplr.cpp
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Expand Up @@ -226,7 +226,7 @@
// THERMO_ENERGY removed in lammps/lammps#2560
mask |= THERMO_ENERGY;
#endif
mask |= POST_INTEGRATE;
mask |= PRE_EXCHANGE;

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mask |= PRE_FORCE;
mask |= POST_FORCE;
mask |= MIN_PRE_EXCHANGE;
Expand Down Expand Up @@ -301,18 +301,26 @@
}
}

void FixDPLR::setup_pre_exchange() {
printf("FixDPLR::setup_pre_exchange\n");
pre_exchange();
printf("FixDPLR::setup_pre_exchange\n");

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}

/* ---------------------------------------------------------------------- */

void FixDPLR::setup_pre_force(int vflag) { pre_force(vflag); }

/* ---------------------------------------------------------------------- */

void FixDPLR::setup(int vflag) {
printf("FixDPLR::setup\n");

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// if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
// else {
// error->all(FLERR, "respa is not supported by this fix");
// }
printf("FixDPLR::setup\n");

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}

/* ---------------------------------------------------------------------- */
Expand Down Expand Up @@ -399,7 +407,7 @@

/* ---------------------------------------------------------------------- */

void FixDPLR::post_integrate() {
void FixDPLR::pre_exchange() {

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double **x = atom->x;
double **v = atom->v;
int *type = atom->type;
Expand Down Expand Up @@ -717,7 +725,7 @@

/* ---------------------------------------------------------------------- */

void FixDPLR::min_pre_exchange() { post_integrate(); }
void FixDPLR::min_pre_exchange() { pre_exchange(); }

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/* ---------------------------------------------------------------------- */

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3 changes: 2 additions & 1 deletion source/lmp/fix_dplr.h
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Expand Up @@ -42,9 +42,10 @@ class FixDPLR : public Fix {
int setmask() override;
void init() override;
void setup(int) override;
void setup_pre_exchange() override;
void setup_pre_force(int) override;
void min_setup(int) override;
void post_integrate() override;
void pre_exchange() override;
void pre_force(int) override;
void post_force(int) override;
void min_pre_exchange() override;
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