Modify path and add a CI/CD workflow. #1
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| name: interface | ||
| # 仅支持手动触发，不自动运行 | ||
| on: | ||
| workflow_dispatch: | ||
| 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_advance.py | ||
| prefix: Bi2Se3_advanced | ||
| basis: lcao | ||
| steps: | ||
| - name: Checkout repository | ||
| uses: actions/checkout@v4 | ||
| - name: Set up Python 3.10 | ||
| uses: actions/setup-python@v5 | ||
| 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)" | ||
| # ================================================================ | ||
| # Shared mock + patch (covers all three scripts) | ||
| # ================================================================ | ||
| - name: Create mock data & patch script | ||
| run: python3 << 'PYEOF' | ||
| import os, re, textwrap | ||
| script = os.environ["SCRIPT"] | ||
| prefix = os.environ["PREFIX"] | ||
| # ── 1. Patch the example script ──────────────────────────── | ||
| with open(script) as f: | ||
| src = f.read() | ||
| # Enable dry run | ||
| src = src.replace("DRY_RUN = False", "DRY_RUN = True") | ||
| # Skip step0 — requires ABACUS binary | ||
| src = re.sub( | ||
| r"\s*job\.step0_run_scf\([^)]*\)", | ||
| " # [CI:skip] step0_run_scf — no ABACUS in this environment", | ||
| src, | ||
| flags=re.DOTALL, | ||
| ) | ||
| # Skip step1 — requires wannier90.x binary | ||
| 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/) ──────────────────────── | ||
| stru = textwrap.dedent("""\ | ||
| ATOMIC_SPECIES | ||
| Bi 208.980 Bi.upf | ||
| Se 78.960 Se.upf | ||
| 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 | ||
| """) | ||
| 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", | ||
| ] | ||
| 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(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 (unified path for all 3 scripts) ── | ||
| orb_dir = "tests/PP_ORB/for_interface/Wannier90_interface" | ||
| os.makedirs(orb_dir, exist_ok=True) | ||
| for name in ["Bi.upf", "Se.upf", "Bi.orb", "Se.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 | ||
| env: | ||
| SCRIPT: ${{ matrix.script }} | ||
| PREFIX: ${{ matrix.prefix }} | ||
| # ================================================================ | ||
| # Run | ||
| # ================================================================ | ||
| - name: Run ${{ matrix.script }} — dryrun | ||
| run: python ${{ matrix.script }} 2>&1 | tee run.log | ||
| # ================================================================ | ||
| # Validate | ||
| # ================================================================ | ||
| - name: Check dryrun completion banner | ||
| run: | | ||
| if grep -q "DRY RUN COMPLETE" run.log; then | ||
| echo " [OK] dryrun banner found" | ||
| else | ||
| echo " [FAIL] 'DRY RUN COMPLETE' not found — script may have crashed" | ||
| exit 1 | ||
| fi | ||
| - name: Validate generated files (${{ 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" | ||
| # ── INPUT content checks ────────────────────── | ||
| 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 '$key'" | ||
| ERR=1 | ||
| fi | ||
| done | ||
| # gamma_only is FORBIDDEN | ||
| if grep -qi "gamma_only" "$W/INPUT"; then | ||
| echo " [FAIL] INPUT contains 'gamma_only' — forbidden!" | ||
| ERR=1 | ||
| else | ||
| echo " [OK] INPUT does NOT contain 'gamma_only'" | ||
| fi | ||
| fi | ||
| # ── Basis-specific checks ───────────────────── | ||
| 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 | ||
| # ── KPT sanity ──────────────────────────────── | ||
| 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 "==========================================" | ||
| # ================================================================ | ||
| # Debug (always runs, even on failure) | ||
| # ================================================================ | ||
| - 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 | ||
