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Update interface.yml
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‎.github/workflows/interface.yml‎

Lines changed: 119 additions & 127 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,5 @@
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name: interface
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# 仅支持手动触发，不自动运行
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on:
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workflow_dispatch:
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@@ -48,129 +47,130 @@ jobs:
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echo "OK: no wannier90.x (dryrun mode)"
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# ================================================================
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# Shared mock + patch (covers all three scripts)
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# Shared mock + patch
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# NOTE: env: MUST be a sibling of run: (same indent level).
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# run: uses block scalar literal (|) so the heredoc inside
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# is passed to bash with YAML indentation stripped.
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# ================================================================
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- name: Create mock data & patch script
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run: python3 << 'PYEOF'
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import os, re, textwrap
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script = os.environ["SCRIPT"]
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prefix = os.environ["PREFIX"]
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# ── 1. Patch the example script ────────────────────────────
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with open(script) as f:
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src = f.read()
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# Enable dry run
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src = src.replace("DRY_RUN = False", "DRY_RUN = True")
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# Skip step0 — requires ABACUS binary
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src = re.sub(
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r"\s*job\.step0_run_scf\([^)]*\)",
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" # [CI:skip] step0_run_scf — no ABACUS in this environment",
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src,
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flags=re.DOTALL,
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)
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# Skip step1 — requires wannier90.x binary
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src = src.replace(
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"job.step1_generate_wannier_win()",
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"# [CI:skip] step1_generate_wannier_win — no wannier90.x in this environment",
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)
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with open(script, "w") as f:
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f.write(src)
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print(f"[patch] {script}")
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# ── 2. Create work directories ─────────────────────────────
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for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
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os.makedirs(d, exist_ok=True)
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# ── 3. Mock STRU (scf/ + wannier/) ────────────────────────
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stru = textwrap.dedent("""\
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ATOMIC_SPECIES
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Bi 208.980 Bi.upf
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Se 78.960 Se.upf
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LATTICE_CONSTANT
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1.0
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LATTICE_VECTORS
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-2.069 -3.583614 0.0
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2.069 -3.583614 0.0
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0.000 2.389075 9.546667
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ATOMIC_POSITIONS
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Direct
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Bi
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0.399 0.399 0.697 1 1 1
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0.601 0.601 0.303 1 1 1
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Se
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0.000 0.000 0.500 1 1 1
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0.206 0.206 0.118 1 1 1
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0.794 0.794 0.882 1 1 1
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""")
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for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
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p = os.path.join(d, "STRU")
117-
with open(p, "w") as f:
118-
f.write(stru)
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print(f"[mock] {p}")
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# ── 4. Mock wannier90.nnkp ────────────────────────────────
122-
nbands = 20
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nk = 64 # 4 × 4 × 4
124-
nntot = 14
125-
126-
lines = [
127-
f" {nbands}", "! num_bands",
128-
f" {nk}", "! num_kpts",
129-
" 4 4 4", "! mp_grid",
130-
]
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for ix in range(4):
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for iy in range(4):
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for iz in range(4):
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lines.append(f" {ix/4:.15f} {iy/4:.15f} {iz/4:.15f}")
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lines.append(f" {nntot}")
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lines.append("! nntot")
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for ik in range(nk):
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lines.append(f" {nntot}")
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for ib in range(nntot):
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lines.append(f" {(ik + ib) % nk + 1}")
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lines.append(f" {nntot}")
143-
for ib in range(nntot):
144-
lines.append(" 0 0 0")
145-
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lines += [
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f" {nbands}", "! num_exclude_bands",
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" 30", "! num_wann",
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" 6", "! num_proj",
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]
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for proj in ["Bi : pz","Bi : px","Bi : py",
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"Se : pz","Se : px","Se : py"]:
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lines.append(f" {proj}")
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nnkp = os.path.join(prefix, "wannier", "wannier90.nnkp")
156-
with open(nnkp, "w") as f:
157-
f.write("\n".join(lines) + "\n")
158-
print(f"[mock] {nnkp} ({len(lines)} lines)")
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# ── 5. Mock PP & ORB files (unified path for all 3 scripts) ──
161-
orb_dir = "tests/PP_ORB/for_interface/Wannier90_interface"
162-
os.makedirs(orb_dir, exist_ok=True)
163-
for name in ["Bi.upf", "Se.upf", "Bi.orb", "Se.orb"]:
164-
p = os.path.join(orb_dir, name)
165-
with open(p, "w") as f:
166-
f.write("# mock for CI dryrun\n")
167-
print(f"[mock] {p}")
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169-
print("\n[done] all mocks ready")
170-
PYEOF
17156
env:
17257
SCRIPT: ${{ matrix.script }}
17358
PREFIX: ${{ matrix.prefix }}
59+
run: |
60+
python3 << 'PYEOF'
61+
import os, re, textwrap
62+
63+
script = os.environ["SCRIPT"]
64+
prefix = os.environ["PREFIX"]
65+
66+
# ── 1. Patch the example script ────────────────────────
67+
with open(script) as f:
68+
src = f.read()
69+
70+
src = src.replace("DRY_RUN = False", "DRY_RUN = True")
71+
72+
src = re.sub(
73+
r"\s*job\.step0_run_scf\([^)]*\)",
74+
" # [CI:skip] step0_run_scf — no ABACUS in this environment",
75+
src,
76+
flags=re.DOTALL,
77+
)
78+
79+
src = src.replace(
80+
"job.step1_generate_wannier_win()",
81+
"# [CI:skip] step1_generate_wannier_win — no wannier90.x in this environment",
82+
)
83+
84+
with open(script, "w") as f:
85+
f.write(src)
86+
print(f"[patch] {script}")
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# ── 2. Create work directories ─────────────────────────
89+
for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
90+
os.makedirs(d, exist_ok=True)
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# ── 3. Mock STRU (scf/ + wannier/) ────────────────────
93+
stru = textwrap.dedent("""\
94+
ATOMIC_SPECIES
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Bi 208.980 Bi.upf
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Se 78.960 Se.upf
97+
98+
LATTICE_CONSTANT
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1.0
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101+
LATTICE_VECTORS
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-2.069 -3.583614 0.0
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2.069 -3.583614 0.0
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0.000 2.389075 9.546667
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106+
ATOMIC_POSITIONS
107+
Direct
108+
109+
Bi
110+
0.399 0.399 0.697 1 1 1
111+
0.601 0.601 0.303 1 1 1
112+
113+
Se
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0.000 0.000 0.500 1 1 1
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0.206 0.206 0.118 1 1 1
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0.794 0.794 0.882 1 1 1
117+
""")
118+
for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
119+
p = os.path.join(d, "STRU")
120+
with open(p, "w") as f:
121+
f.write(stru)
122+
print(f"[mock] {p}")
123+
124+
# ── 4. Mock wannier90.nnkp ────────────────────────────
125+
nbands = 20
126+
nk = 64 # 4 × 4 × 4
127+
nntot = 14
128+
129+
lines = [
130+
f" {nbands}", "! num_bands",
131+
f" {nk}", "! num_kpts",
132+
" 4 4 4", "! mp_grid",
133+
]
134+
for ix in range(4):
135+
for iy in range(4):
136+
for iz in range(4):
137+
lines.append(f" {ix/4:.15f} {iy/4:.15f} {iz/4:.15f}")
138+
139+
lines.append(f" {nntot}")
140+
lines.append("! nntot")
141+
for ik in range(nk):
142+
lines.append(f" {nntot}")
143+
for ib in range(nntot):
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lines.append(f" {(ik + ib) % nk + 1}")
145+
lines.append(f" {nntot}")
146+
for ib in range(nntot):
147+
lines.append(" 0 0 0")
148+
149+
lines += [
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f" {nbands}", "! num_exclude_bands",
151+
" 30", "! num_wann",
152+
" 6", "! num_proj",
153+
]
154+
for proj in ["Bi : pz","Bi : px","Bi : py",
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"Se : pz","Se : px","Se : py"]:
156+
lines.append(f" {proj}")
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158+
nnkp = os.path.join(prefix, "wannier", "wannier90.nnkp")
159+
with open(nnkp, "w") as f:
160+
f.write("\n".join(lines) + "\n")
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print(f"[mock] {nnkp} ({len(lines)} lines)")
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# ── 5. Mock PP & ORB files ─────────────────────────────
164+
orb_dir = "tests/PP_ORB/for_interface/Wannier90_interface"
165+
os.makedirs(orb_dir, exist_ok=True)
166+
for name in ["Bi.upf", "Se.upf", "Bi.orb", "Se.orb"]:
167+
p = os.path.join(orb_dir, name)
168+
with open(p, "w") as f:
169+
f.write("# mock for CI dryrun\n")
170+
print(f"[mock] {p}")
171+
172+
print("\n[done] all mocks ready")
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PYEOF
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# ================================================================
176176
# Run
@@ -211,11 +211,9 @@ jobs:
211211
check "$W/KPT"
212212
check "$W/STRU"
213213
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# ── INPUT content checks ──────────────────────
215214
if [ -f "$W/INPUT" ]; then
216215
echo ""
217216
echo "--- INPUT keyword checks ---"
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219217
for key in "calculation" "towannier90" "nspin"; do
220218
if grep -qi "$key" "$W/INPUT"; then
221219
echo " [OK] INPUT contains '$key'"
@@ -224,8 +222,6 @@ jobs:
224222
ERR=1
225223
fi
226224
done
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# gamma_only is FORBIDDEN
229225
if grep -qi "gamma_only" "$W/INPUT"; then
230226
echo " [FAIL] INPUT contains 'gamma_only' — forbidden!"
231227
ERR=1
@@ -234,10 +230,8 @@ jobs:
234230
fi
235231
fi
236232
237-
# ── Basis-specific checks ─────────────────────
238233
echo ""
239234
echo "--- Basis-specific checks (${{ matrix.basis }}) ---"
240-
241235
if [ "${{ matrix.basis }}" = "pw" ]; then
242236
if grep -qi "orbital_file\|orbital_dir" "$W/INPUT"; then
243237
echo " [FAIL] PW INPUT contains orbital_file/orbital_dir"
@@ -253,7 +247,6 @@ jobs:
253247
fi
254248
fi
255249
256-
# ── KPT sanity ────────────────────────────────
257250
if [ -f "$W/KPT" ]; then
258251
echo ""
259252
klines=$(wc -l < "$W/KPT")
@@ -298,4 +291,3 @@ jobs:
298291
- name: List all generated files
299292
if: always()
300293
run: find ${{ matrix.prefix }} -type f | sort
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