interface.yml

name: interface

on:
  workflow_dispatch:

defaults:
  run:
    shell: bash

jobs:
  wannier-interface:
    name: "wannier interface — ${{ matrix.name }}"
    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
      matrix:
        include:
          - name: basic (LCAO)
            script: example_basic.py
            prefix: Bi2Se3_basic
            basis: lcao
          - name: pw (Plane Wave)
            script: example_pw.py
            prefix: Bi2Se3_pw
            basis: pw
          - name: advance (LCAO)
            script: example_advanced.py
            prefix: Bi2Se3_advanced
            basis: lcao

    defaults:
      run:
        working-directory: interfaces/Wannier90_interface/examples_python

    steps:
      - name: Checkout repository
        uses: actions/checkout@v7.0.1

      - name: Set up Python 3.10
        uses: actions/setup-python@v7
        with:
          python-version: "3.10"

      - name: Install abacusw90
        run: |
          python -m pip install --upgrade pip
          pip install -e ..

      - name: Confirm no wannier90.x in environment
        run: |
          if command -v wannier90.x 2>/dev/null; then
            echo "::error::wannier90.x found — CI must test WITHOUT external binaries"
            exit 1
          fi
          echo "OK: no wannier90.x (dryrun mode)"

      - name: Create mock data & patch script
        env:
          SCRIPT: ${{ matrix.script }}
          PREFIX: ${{ matrix.prefix }}
          BASIS: ${{ matrix.basis }}
        run: |
          python3 << 'PYEOF'
          import os, re, textwrap

          script = os.environ["SCRIPT"]
          prefix = os.environ["PREFIX"]
          basis = os.environ["BASIS"]

          # ── 1. Patch the example script ────────────────────────
          with open(script) as f:
              src = f.read()

          src = src.replace("DRY_RUN = False", "DRY_RUN = True")

          src = re.sub(
              r"\s*job\.step0_run_scf\([^)]*\)",
              "        # [CI:skip] step0_run_scf — no ABACUS in this environment",
              src,
              flags=re.DOTALL,
          )

          src = src.replace(
              "job.step1_generate_wannier_win()",
              "# [CI:skip] step1_generate_wannier_win — no wannier90.x in this environment",
          )

          with open(script, "w") as f:
              f.write(src)
          print(f"[patch] {script}")

          # ── 2. Create work directories ─────────────────────────
          for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
              os.makedirs(d, exist_ok=True)

          # ── 3. Mock STRU (scf/ + wannier/) ────────────────────
          if basis == "pw":
              atom_species = (
                  "ATOMIC_SPECIES\n"
                  "Bi  208.980  Bi_pbe_fr.upf\n"
                  "Se   78.960  Bi_pbe_fr.upf\n"
                  "\n"
              )
          else:
              atom_species = (
                  "ATOMIC_SPECIES\n"
                  "Bi  208.980  Bi_pbe_fr.upf  Bi_gga_10au_100Ry_2s2p2d.orb\n"
                  "Se   78.960  Bi_pbe_fr.upf  Se_gga_10au_100Ry_2s2p2d.orb\n"
                  "\n"
              )

          lattice_block = textwrap.dedent("""\
              LATTICE_CONSTANT
              1.0

              LATTICE_VECTORS
              -2.069 -3.583614 0.0
               2.069 -3.583614 0.0
               0.000  2.389075 9.546667

              ATOMIC_POSITIONS
              Direct

              Bi
              0.399 0.399 0.697 1 1 1
              0.601 0.601 0.303 1 1 1

              Se
              0.000 0.000 0.500 1 1 1
              0.206 0.206 0.118 1 1 1
              0.794 0.794 0.882 1 1 1
              """)

          stru = atom_species + lattice_block
          for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
              p = os.path.join(d, "STRU")
              with open(p, "w") as f:
                  f.write(stru)
              print(f"[mock] {p}")

          # ── 4. Mock wannier90.nnkp ────────────────────────────
          nbands = 20
          nk     = 64   # 4 × 4 × 4
          nntot  = 14

          lines = [
              f"     {nbands}", "!     num_bands",
              f"     {nk}",     "!     num_kpts",
              "     4     4     4", "!     mp_grid",
          ]
          lines.append("begin kpoints")
          for ix in range(4):
              for iy in range(4):
                  for iz in range(4):
                      lines.append(f"  {ix/4:.15f}  {iy/4:.15f}  {iz/4:.15f}")
          lines.append("end kpoints")

          lines.append(f"     {nntot}")
          lines.append("!     nntot")
          for ik in range(nk):
              lines.append(f"     {nntot}")
              for ib in range(nntot):
                  lines.append(f"     {(ik + ib) % nk + 1}")
              lines.append(f"     {nntot}")
              for ib in range(nntot):
                  lines.append("     0     0     0")

          lines += [
              f"     {nbands}", "!     num_exclude_bands",
              "     30",        "!     num_wann",
              "     6",         "!     num_proj",
          ]
          for proj in ["Bi : pz","Bi : px","Bi : py",
                        "Se : pz","Se : px","Se : py"]:
              lines.append(f"     {proj}")

          nnkp = os.path.join(prefix, "wannier", "wannier90.nnkp")
          with open(nnkp, "w") as f:
              f.write("\n".join(lines) + "\n")
          print(f"[mock] {nnkp}  ({len(lines)} lines)")

          # ── 5. Mock PP & ORB files ─────────────────────────────
          orb_dir = os.path.abspath("../../../tests/PP_ORB/")
          os.makedirs(orb_dir, exist_ok=True)
          for name in ["Bi_pbe_fr.upf", "Se_pbe_fr.upf", "Bi_gga_10au_100Ry_2s2p2d.orb", "Se_gga_10au_100Ry_2s2p2d.orb"]:
              p = os.path.join(orb_dir, name)
              with open(p, "w") as f:
                  f.write("# mock for CI dryrun\n")
              print(f"[mock] {p}")

          print("\n[done] all mocks ready")
          PYEOF

      - name: Run ${{ matrix.script }} — dryrun
        run: python ${{ matrix.script }} 2>&1 | tee run.log

      - name: Check dryrun completion banner
        run: |
          if grep -q "DRY RUN COMPLETE" run.log; then
            echo "  [OK] dryrun banner found"
          else
            echo "  [FAIL] 'DRY RUN COMPLETE' not found — script may have crashed"
            exit 1
          fi

      - name: Validate generated files (${{ matrix.name }})
        run: |
          W="${{ matrix.prefix }}/wannier"
          ERR=0

          check() {
            if [ -f "$1" ]; then
              echo "  [OK]   $1  ($(wc -c < "$1") bytes)"
            else
              echo "  [FAIL] $1  (not found)"
              ERR=1
            fi
          }

          echo "=========================================="
          echo "  NSCF input files (from step2)"
          echo "=========================================="
          check "$W/INPUT"
          check "$W/KPT"
          check "$W/STRU"

          if [ -f "$W/INPUT" ]; then
            echo ""
            echo "--- INPUT keyword checks ---"
            for key in "calculation" "towannier90" "nspin"; do
              if grep -qi "$key" "$W/INPUT"; then
                echo "  [OK]   INPUT contains '$key'"
              else
                echo "  [FAIL] INPUT missing '$key'"
                ERR=1
              fi
            done
            if grep -qi "gamma_only" "$W/INPUT"; then
              echo "  [FAIL] INPUT contains 'gamma_only' — forbidden!"
              ERR=1
            else
              echo "  [OK]   INPUT does NOT contain 'gamma_only'"
            fi
          fi

          echo ""
          echo "--- Basis-specific checks (${{ matrix.basis }}) ---"
          if [ "${{ matrix.basis }}" = "pw" ]; then
            if grep -qi "orbital_file\|orbital_dir" "$W/INPUT"; then
              echo "  [FAIL] PW INPUT contains orbital_file/orbital_dir"
              ERR=1
            else
              echo "  [OK]   PW INPUT does NOT contain orbital_file/orbital_dir"
            fi
          else
            if grep -qi "orbital_file\|orbital_dir" "$W/INPUT"; then
              echo "  [OK]   LCAO INPUT contains orbital_file/orbital_dir"
            else
              echo "  [WARN] LCAO INPUT missing orbital references (may be in STRU)"
            fi
          fi

          if [ -f "$W/KPT" ]; then
            echo ""
            klines=$(wc -l < "$W/KPT")
            if [ "$klines" -gt 5 ]; then
              echo "  [OK]   KPT has $klines lines (reasonable)"
            else
              echo "  [FAIL] KPT too short ($klines lines)"
              ERR=1
            fi
          fi

          echo ""
          if [ "$ERR" -ne 0 ]; then
            echo "=========================================="
            echo "  VALIDATION FAILED"
            echo "=========================================="
            exit 1
          fi
          echo "=========================================="
          echo "  ALL CHECKS PASSED  (${{ matrix.name }})"
          echo "=========================================="

      - name: Show full script output
        if: always()
        run: cat run.log

      - name: Show generated INPUT
        if: always()
        run: |
          f="${{ matrix.prefix }}/wannier/INPUT"
          if [ -f "$f" ]; then echo "=== $f ==="; cat "$f"; else echo "$f not found"; fi

      - name: Show generated KPT (first 20 lines)
        if: always()
        run: |
          f="${{ matrix.prefix }}/wannier/KPT"
          if [ -f "$f" ]; then echo "=== $f (first 20 lines) ==="; head -20 "$f"; else echo "$f not found"; fi

      - name: List all generated files
        if: always()
        run: find ${{ matrix.prefix }} -type f | sort