Merge pull request #630 from Exusial/rdkit

debug rdkit
This commit is contained in:
DongYang Li 2025-04-22 20:20:49 +08:00 committed by GitHub
commit 0abdc60b77
4 changed files with 5 additions and 6 deletions

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@ -2229,10 +2229,9 @@ def histc(input, bins, min=0., max=0.):
if bins <= 0:
raise RuntimeError(f"bins must be > 0, but got {bins}")
bin_length = (max - min) / bins
histc = jt.floor((input[jt.logical_and(input >= min, input <= max)] - min) / bin_length).int().reshape(-1)
histc = jt.floor((input[jt.logical_and(input >= min, input < max)] - min) / bin_length).int().reshape(-1)
hist = jt.ones_like(histc).float().reindex_reduce("add", [bins,], ["@e0(i0)"], extras=[histc])
if hist.sum() != histc.shape[0]:
hist[-1] += 1
hist[-1] += input[input == max].shape[0]
return hist
def peek_s(x):

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@ -30,7 +30,7 @@ EXTERN_LIB bool no_cuda_error_when_free;
struct CudaDualAllocator : Allocator {
//for recycle block_id
static const size_t ID_LIMIT = 1 << 16;
static const size_t ID_LIMIT = 1 << 20;
int n_free_ids;
int free_ids[ID_LIMIT];
DualAllocation allocations[ID_LIMIT];

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@ -36,7 +36,7 @@ struct CachingBlockPool {
//start from 1
static size_t tot_block_id;
static std::unique_ptr<CachingBlock*[]> occupied_id_mapper;
static const size_t ID_LIMIT = 1 << 18;
static const size_t ID_LIMIT = 1 << 21;
pair<size_t,size_t> get_key(CachingBlock* block);

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@ -23,7 +23,7 @@ struct TempCachingBlock {
struct TempAllocator : Allocator {
static const size_t ALIGN_SIZE = 512;
static const size_t ID_LIMIT = 1 << 18;
static const size_t ID_LIMIT = 1 << 21;
static vector<TempAllocator*> temp_allocators;
Allocator* underlying;
size_t cache_blocks_limit, used_memory, unused_memory;